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COMGENEX-ZINC06663475

 MMsINC code: MMs01176614
Type: Tautomer
Formula: C20H23N3O3
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1[nH]ccn1)CCc1ccccc1)(C)C
InChI:   InChI=1/C20H23N3O3/c1-20(2)13-16(24)12-17(26-20)19(25)23(14-18-21-9-10-22-18)11-8-15-6-4-3-5-7-15/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=69.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.29919  SlogP: 2.89927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160223  Sterimol/B1: 2.73632  Sterimol/B2: 5.60647  Sterimol/B3: 5.89561
  Sterimol/B4: 7.85762  Sterimol/L: 14.1756 
 
 Surface and Volume Properties
  Accessible surface: 605.713  Positive charged surface: 368.76  Negative charged surface: 236.953  Volume: 347.75
  Hydrophobic surface: 432.026  Hydrophilic surface: 173.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01176613
COMGENEX-ZINC06663475