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IBS-ZINC05343990

 MMsINC code: MMs01940908
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O=C/1N(c2cccc(C)c2C)C(=O)c2c(cccc2)\C\1=C\NCC1[NH+](CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-27-14-8-10-19(27)15-26-16-22-20-11-5-6-12-21(20)24(29)28(25(22)30)23-13-7-9-17(2)18(23)3/h5-7,9,11-13,16,19,26H,4,8,10,14-15H2,1-3H3/p+1/b22-16-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.19517  SlogP: 2.48814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077994  Sterimol/B1: 3.76825  Sterimol/B2: 4.79431  Sterimol/B3: 7.14611
  Sterimol/B4: 7.31218  Sterimol/L: 16.0404 
 
 Surface and Volume Properties
  Accessible surface: 710.798  Positive charged surface: 466.604  Negative charged surface: 244.194  Volume: 414.5
  Hydrophobic surface: 626.617  Hydrophilic surface: 84.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01940906
IBS-ZINC05343990