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COMGENEX-ZINC06676270

 MMsINC code: MMs01178648
Type: Tautomer
Formula: C17H21N3O3
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1nccn1C)C(C)C)C
InChI:   InChI=1/C17H21N3O3/c1-12(2)20(11-15-18-9-10-19(15)3)16(21)13-7-5-6-8-14(13)17(22)23-4/h5-10,12H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.55912  SlogP: 2.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476855  Sterimol/B1: 2.71734  Sterimol/B2: 2.72664  Sterimol/B3: 6.11347
  Sterimol/B4: 7.33629  Sterimol/L: 11.4713 
 
 Surface and Volume Properties
  Accessible surface: 530.519  Positive charged surface: 398.604  Negative charged surface: 131.915  Volume: 308.625
  Hydrophobic surface: 440.202  Hydrophilic surface: 90.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01178647
COMGENEX-ZINC06676270