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IBS-ZINC06665298

 MMsINC code: MMs01964299
Type: Ionized
Formula: C23H29ClN5O+
SMILES:   Clc1cc(NC(=O)CCC)ccc1N1CC[NH+](CC1)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C23H28ClN5O/c1-3-6-23(30)25-17-9-10-20(18(24)15-17)29-13-11-28(12-14-29)16-22-26-19-7-4-5-8-21(19)27(22)2/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.972 g/mol  logS: -4.90879  SlogP: 3.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224091  Sterimol/B1: 3.16116  Sterimol/B2: 4.44391  Sterimol/B3: 4.8168
  Sterimol/B4: 5.98423  Sterimol/L: 23.8471 
 
 Surface and Volume Properties
  Accessible surface: 743.973  Positive charged surface: 515.282  Negative charged surface: 228.692  Volume: 422.625
  Hydrophobic surface: 637.426  Hydrophilic surface: 106.547
 
 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:


MMs01964298
IBS-ZINC06665298