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NCID-ZINC01719591

 MMsINC code: MMs02344722
Type: Tautomer
Formula: C22H28ClN5
SMILES:   Clc1ccc(cc1)-c1nc2nccc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C22H28ClN5/c1-4-28(5-2)14-6-7-16(3)26-19-12-13-24-22-21(19)25-15-20(27-22)17-8-10-18(23)11-9-17/h8-13,15-16H,4-7,14H2,1-3H3,(H,24,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.954 g/mol  logS: -5.34455  SlogP: 5.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646755  Sterimol/B1: 2.25575  Sterimol/B2: 3.09111  Sterimol/B3: 4.98903
  Sterimol/B4: 9.47661  Sterimol/L: 20.6821 
 
 Surface and Volume Properties
  Accessible surface: 719.236  Positive charged surface: 472.052  Negative charged surface: 241.727  Volume: 399.25
  Hydrophobic surface: 592.651  Hydrophilic surface: 126.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02344721
NCID-ZINC01719591