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NCID-ZINC01716572

 MMsINC code: MMs02342171
Type: Tautomer
Formula: C22H29ClN6
SMILES:   Clc1ccccc1-c1nc2nc(N)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C22H29ClN6/c1-4-29(5-2)12-8-9-15(3)26-18-13-20(24)28-22-21(18)25-14-19(27-22)16-10-6-7-11-17(16)23/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H3,24,26,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.969 g/mol  logS: -5.37669  SlogP: 4.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936995  Sterimol/B1: 2.26222  Sterimol/B2: 3.41615  Sterimol/B3: 5.4095
  Sterimol/B4: 9.94271  Sterimol/L: 19.4161 
 
 Surface and Volume Properties
  Accessible surface: 739.176  Positive charged surface: 493.442  Negative charged surface: 241.723  Volume: 410.125
  Hydrophobic surface: 544.042  Hydrophilic surface: 195.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs02342170
NCID-ZINC01716572