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COMGENEX-ZINC00325119

 MMsINC code: MMs01123091
Type: Neutral
Formula: C20H18N3O3-
SMILES:   O=C(Nc1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C)CCC(=O)[O-]
InChI:   InChI=1/C20H19N3O3/c1-14-7-9-16(10-8-14)23-18(21-19(24)11-12-20(25)26)13-17(22-23)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=74.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.382 g/mol  logS: -4.94137  SlogP: 2.31632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213561  Sterimol/B1: 2.17114  Sterimol/B2: 2.55102  Sterimol/B3: 3.07576
  Sterimol/B4: 12.6356  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 630.523  Positive charged surface: 328.077  Negative charged surface: 302.445  Volume: 336.375
  Hydrophobic surface: 482.955  Hydrophilic surface: 147.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Ions/Tautomers related molecules


MMs01123092
COMGENEX-ZINC00325119