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NCID-ZINC01591931

 MMsINC code: MMs02246492
Type: Ionized
Formula: C24H32ClN4O+
SMILES:   Clc1cc2nc(nc(NC(CCC[NH+](CC)CC)C)c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H31ClN4O/c1-5-29(6-2)15-7-8-17(3)26-24-21-14-11-19(25)16-22(21)27-23(28-24)18-9-12-20(30-4)13-10-18/h9-14,16-17H,5-8,15H2,1-4H3,(H,26,27,28)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428 g/mol  logS: -6.97114  SlogP: 4.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116648  Sterimol/B1: 2.37613  Sterimol/B2: 3.14603  Sterimol/B3: 6.53589
  Sterimol/B4: 12.3238  Sterimol/L: 18.1009 
 
 Surface and Volume Properties
  Accessible surface: 771.287  Positive charged surface: 508.124  Negative charged surface: 252.842  Volume: 437.625
  Hydrophobic surface: 653.271  Hydrophilic surface: 118.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02246491
NCID-ZINC01591931