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COMGENEX-ZINC04875953

 MMsINC code: MMs01165330
Type: Neutral
Formula: C20H33N3O2
SMILES:   O(\C(=N/C(=O)c1ccccc1C)\NC(CCCN(CC)CC)C)CC
InChI:   InChI=1/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -4.1741  SlogP: 3.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232064  Sterimol/B1: 2.88293  Sterimol/B2: 4.7154  Sterimol/B3: 5.90457
  Sterimol/B4: 8.41379  Sterimol/L: 14.6205 
 
 Surface and Volume Properties
  Accessible surface: 681.755  Positive charged surface: 492.039  Negative charged surface: 189.716  Volume: 376
  Hydrophobic surface: 566.147  Hydrophilic surface: 115.608
 
 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


MMs01165331
COMGENEX-ZINC04875953