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CHEMBRIDGE-ZINC04675093

 MMsINC code: MMs00775912
Type: Ionized
Formula: C20H29N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C20H28N4O2/c25-24(26)19-2-1-17(23-5-3-21-4-6-23)12-18(19)22-20-15-8-13-7-14(10-15)11-16(20)9-13/h1-2,12-16,20-22H,3-11H2/p+1/t13-,14+,15-,16+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.49141  SlogP: 2.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100006  Sterimol/B1: 3.63624  Sterimol/B2: 4.16942  Sterimol/B3: 4.63111
  Sterimol/B4: 7.166  Sterimol/L: 14.6619 
 
 Surface and Volume Properties
  Accessible surface: 588.712  Positive charged surface: 453.994  Negative charged surface: 134.718  Volume: 350.75
  Hydrophobic surface: 452.814  Hydrophilic surface: 135.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00775911
CHEMBRIDGE-ZINC04675093