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COMGENEX-ZINC06836862

 MMsINC code: MMs01215349
Type: Neutral
Formula: C16H25N3O2
SMILES:   O(\C(=N/C(=O)c1ccccc1C)\NCCCN(C)C)CC
InChI:   InChI=1/C16H25N3O2/c1-5-21-16(17-11-8-12-19(3)4)18-15(20)14-10-7-6-9-13(14)2/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.9907  SlogP: 2.06902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920962  Sterimol/B1: 2.23105  Sterimol/B2: 3.50366  Sterimol/B3: 4.43242
  Sterimol/B4: 10.2351  Sterimol/L: 15.7323 
 
 Surface and Volume Properties
  Accessible surface: 607.946  Positive charged surface: 468.742  Negative charged surface: 139.203  Volume: 308.5
  Hydrophobic surface: 541.532  Hydrophilic surface: 66.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01215350
COMGENEX-ZINC06836862