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COMGENEX-ZINC06663495

 MMsINC code: MMs01176633
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1[nH+]cc[nH]1)C1CCC(CC1)c1ccccc1)(C)C
InChI:   InChI=1/C24H29N3O3/c1-24(2)15-20(28)14-21(30-24)23(29)27(16-22-25-12-13-26-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-7,12-14,18-19H,8-11,15-16H2,1-2H3,(H,25,26)/p+1/t18-,19-

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Potential Energy
Epot(MMFF94)=66.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.41873  SlogP: 3.8021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119626  Sterimol/B1: 2.41086  Sterimol/B2: 2.71913  Sterimol/B3: 4.79908
  Sterimol/B4: 11.3449  Sterimol/L: 15.9795 
 
 Surface and Volume Properties
  Accessible surface: 669.338  Positive charged surface: 476.268  Negative charged surface: 193.071  Volume: 410.75
  Hydrophobic surface: 479.745  Hydrophilic surface: 189.593
 
 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


MMs01176634
COMGENEX-ZINC06663495