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COMGENEX-ZINC04608420

 MMsINC code: MMs01152220
Type: Ionized
Formula: C18H24N3O2+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)C)Cc1cc(ccc1)C
InChI:   InChI=1/C18H23N3O2/c1-12-4-3-5-14(8-12)9-17-19-16-6-7-21(10-13(2)22)11-15(16)18(23)20-17/h3-5,8,13,22H,6-7,9-11H2,1-2H3,(H,19,20,23)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -3.30721  SlogP: -0.01071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810494  Sterimol/B1: 2.07328  Sterimol/B2: 4.14682  Sterimol/B3: 4.22585
  Sterimol/B4: 7.30765  Sterimol/L: 17.0381 
 
 Surface and Volume Properties
  Accessible surface: 596.172  Positive charged surface: 426.512  Negative charged surface: 169.66  Volume: 320.25
  Hydrophobic surface: 451.467  Hydrophilic surface: 144.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01152219
COMGENEX-ZINC04608420