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NCID-ZINC01719594

 MMsINC code: MMs02344728
Type: Tautomer
Formula: C22H29ClN6
SMILES:   Clc1ccc(cc1)-c1nc2nc(NC(CCCN(CC)CC)C)cc(N)c2nc1
InChI:   InChI=1/C22H29ClN6/c1-4-29(5-2)12-6-7-15(3)26-20-13-18(24)21-22(28-20)27-19(14-25-21)16-8-10-17(23)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(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)=116.105 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: 0.0930281  Sterimol/B1: 3.12213  Sterimol/B2: 3.19889  Sterimol/B3: 6.5457
  Sterimol/B4: 8.70518  Sterimol/L: 19.4705 
 
 Surface and Volume Properties
  Accessible surface: 740.047  Positive charged surface: 481.788  Negative charged surface: 252.706  Volume: 409.5
  Hydrophobic surface: 538.954  Hydrophilic surface: 201.093
 
 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:


MMs02344727
NCID-ZINC01719594