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CHEMDIV-ZINC06809355

 MMsINC code: MMs01036906
Type: Ionized
Formula: C24H28ClN4O+
SMILES:   Clc1cc2c3N=CN(CCC[NH+](Cc4ccccc4)CCCC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C24H27ClN4O/c1-2-3-12-28(16-18-8-5-4-6-9-18)13-7-14-29-17-26-22-20-15-19(25)10-11-21(20)27-23(22)24(29)30/h4-6,8-11,15,17,27H,2-3,7,12-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.968 g/mol  logS: -6.04622  SlogP: 4.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972946  Sterimol/B1: 2.56603  Sterimol/B2: 3.19327  Sterimol/B3: 5.80441
  Sterimol/B4: 11.2686  Sterimol/L: 17.5034 
 
 Surface and Volume Properties
  Accessible surface: 753.567  Positive charged surface: 457.098  Negative charged surface: 290.81  Volume: 423
  Hydrophobic surface: 620.569  Hydrophilic surface: 132.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01036905
CHEMDIV-ZINC06809355