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COMGENEX-ZINC06663475

 MMsINC code: MMs01176613
Type: Neutral
Formula: C20H24N3O3+
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1[nH+]cc[nH]1)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)/p+1

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Potential Energy
Epot(MMFF94)=59.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -3.2748  SlogP: 2.31837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166093  Sterimol/B1: 4.00726  Sterimol/B2: 4.27859  Sterimol/B3: 4.45639
  Sterimol/B4: 8.47138  Sterimol/L: 14.5918 
 
 Surface and Volume Properties
  Accessible surface: 602.91  Positive charged surface: 428.008  Negative charged surface: 174.902  Volume: 350.125
  Hydrophobic surface: 407.217  Hydrophilic surface: 195.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01176614
COMGENEX-ZINC06663475