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PHARMEK-ZINC01277533

 MMsINC code: MMs02620525
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)C1CCCN(C1)Cc1ncccc1
InChI:   InChI=1/C24H31N3O/c28-24(22-9-6-14-26(18-22)19-23-10-4-5-13-25-23)27-15-11-21(12-16-27)17-20-7-2-1-3-8-20/h1-5,7-8,10,13,21-22H,6,9,11-12,14-19H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -3.29808  SlogP: 4.04127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061295  Sterimol/B1: 3.45195  Sterimol/B2: 4.23719  Sterimol/B3: 4.5275
  Sterimol/B4: 4.87148  Sterimol/L: 21.3079 
 
 Surface and Volume Properties
  Accessible surface: 677.869  Positive charged surface: 490.407  Negative charged surface: 187.462  Volume: 395.125
  Hydrophobic surface: 639.795  Hydrophilic surface: 38.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02620526
PHARMEK-ZINC01277533