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OTAVA-ZINC01809202

 MMsINC code: MMs02564655
Type: Ionized
Formula: C27H29N4O2+
SMILES:   O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1)CC[NH+](CC)CC
InChI:   InChI=1/C27H28N4O2/c1-3-31(4-2)18-19-33-27(32)21-14-16-22(17-15-21)28-26-23-12-8-9-13-24(23)29-25(30-26)20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H,28,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.555 g/mol  logS: -7.66131  SlogP: 4.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546663  Sterimol/B1: 2.55555  Sterimol/B2: 6.35549  Sterimol/B3: 6.5052
  Sterimol/B4: 7.2239  Sterimol/L: 19.035 
 
 Surface and Volume Properties
  Accessible surface: 774.393  Positive charged surface: 487.62  Negative charged surface: 276.439  Volume: 453.125
  Hydrophobic surface: 639.959  Hydrophilic surface: 134.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02564654
OTAVA-ZINC01809202