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IBS-ZINC05343565

 MMsINC code: MMs01940686
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O=C/1N(c2cc(ccc2C)C)C(=O)c2c(cccc2)\C\1=C/NCC1[NH+](CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-14-17(2)11-12-18(23)3/h5-6,9-12,14,16,19,26H,4,7-8,13,15H2,1-3H3/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)=125.557 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: 0.0821457  Sterimol/B1: 2.56351  Sterimol/B2: 4.14181  Sterimol/B3: 5.42448
  Sterimol/B4: 10.3636  Sterimol/L: 17.9378 
 
 Surface and Volume Properties
  Accessible surface: 710.585  Positive charged surface: 471.912  Negative charged surface: 238.673  Volume: 419.75
  Hydrophobic surface: 613.452  Hydrophilic surface: 97.133
 
 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:


MMs01940683
IBS-ZINC05343565