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COMGENEX-ZINC06775027

 MMsINC code: MMs01207146
Type: Tautomer
Formula: C20H25N3O3
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)NC(C)C
InChI:   InChI=1/C20H25N3O3/c1-14(2)21-19(24)13-23-9-8-22-7-3-4-16(22)20(23)15-5-6-17-18(12-15)26-11-10-25-17/h3-7,12,14,20H,8-11,13H2,1-2H3,(H,21,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.73981  SlogP: 2.5508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106546  Sterimol/B1: 2.65842  Sterimol/B2: 3.86507  Sterimol/B3: 4.90202
  Sterimol/B4: 9.15204  Sterimol/L: 15.2799 
 
 Surface and Volume Properties
  Accessible surface: 627.31  Positive charged surface: 463.283  Negative charged surface: 164.026  Volume: 347.5
  Hydrophobic surface: 511.502  Hydrophilic surface: 115.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01207145
COMGENEX-ZINC06775027