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IBS-ZINC03860096

 MMsINC code: MMs01871094
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C/1N(c2c(cccc2C)C)C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-27-14-8-11-19(27)15-26-16-22-20-12-5-6-13-21(20)24(29)28(25(22)30)23-17(2)9-7-10-18(23)3/h5-7,9-10,12-13,16,19,26H,4,8,11,14-15H2,1-3H3/b22-16-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.90611  SlogP: 3.90524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103187  Sterimol/B1: 4.21154  Sterimol/B2: 5.26521  Sterimol/B3: 6.5079
  Sterimol/B4: 7.2587  Sterimol/L: 15.3986 
 
 Surface and Volume Properties
  Accessible surface: 693.419  Positive charged surface: 445.807  Negative charged surface: 247.612  Volume: 407.125
  Hydrophobic surface: 637.115  Hydrophilic surface: 56.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01871095
IBS-ZINC03860096


MMs01871097
IBS-ZINC03860096


MMs01871096
IBS-ZINC03860096