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ENAMINE-ZINC06787796

 MMsINC code: MMs01697671
Type: Tautomer
Formula: C20H24N4O3
SMILES:   O1CCOc2c1cc(NC(=O)C(N1CCN(CC1)c1ncccc1)C)cc2
InChI:   InChI=1/C20H24N4O3/c1-15(23-8-10-24(11-9-23)19-4-2-3-7-21-19)20(25)22-16-5-6-17-18(14-16)27-13-12-26-17/h2-7,14-15H,8-13H2,1H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -2.98538  SlogP: 2.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474579  Sterimol/B1: 2.14972  Sterimol/B2: 2.40413  Sterimol/B3: 4.58175
  Sterimol/B4: 6.97604  Sterimol/L: 19.9332 
 
 Surface and Volume Properties
  Accessible surface: 634.454  Positive charged surface: 480.194  Negative charged surface: 154.26  Volume: 351.125
  Hydrophobic surface: 541.446  Hydrophilic surface: 93.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01697670
ENAMINE-ZINC06787796