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NCID-ZINC05121134

 MMsINC code: MMs02443348
Type: Ionized
Formula: C31H29Cl2N4O+
SMILES:   Clc1ccc(cc1)\C=C/c1nc(nc(Nc2cc(C[NH+]3CCCC3)c(O)cc2)c1)\C=C/
c1ccc(Cl)cc1
InChI:   InChI=1/C31H28Cl2N4O/c32-25-9-3-22(4-10-25)7-13-28-20-31(36-30(34-28)16-8-23-5-11-26(33)12-6-23)35-27-14-15-29(38)24(19-27)21-37-17-1-2-18-37/h3-16,19-20,38H,1-2,17-18,21H2,(H,34,35,36)/p+1/b13-7-,16-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.506 g/mol  logS: -8.20469  SlogP: 7.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161017  Sterimol/B1: 2.73866  Sterimol/B2: 5.02897  Sterimol/B3: 6.0008
  Sterimol/B4: 9.77182  Sterimol/L: 17.488 
 
 Surface and Volume Properties
  Accessible surface: 822.398  Positive charged surface: 486.472  Negative charged surface: 335.926  Volume: 522.75
  Hydrophobic surface: 739.673  Hydrophilic surface: 82.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02443347
NCID-ZINC05121134