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COMGENEX-ZINC06677654

 MMsINC code: MMs01180143
Type: Tautomer
Formula: C17H21N3O3
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)c1n(cnc1)C)C(C)C
InChI:   InChI=1/C17H21N3O3/c1-12(2)20(17(21)14-9-18-11-19(14)3)10-13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8-9,11-12H,6-7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.74809  SlogP: 2.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764435  Sterimol/B1: 2.45879  Sterimol/B2: 3.14471  Sterimol/B3: 4.00618
  Sterimol/B4: 8.08278  Sterimol/L: 15.6932 
 
 Surface and Volume Properties
  Accessible surface: 539.206  Positive charged surface: 409.705  Negative charged surface: 129.501  Volume: 304.375
  Hydrophobic surface: 432.011  Hydrophilic surface: 107.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01180142
COMGENEX-ZINC06677654