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NCID-ZINC01555745

 MMsINC code: MMs02219371
Type: Tautomer
Formula: C21H29Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NC(CCCN(CC)CC)C)C
InChI:   InChI=1/C21H29Cl2N7/c1-5-30(6-2)9-7-8-13(3)24-19-10-14(4)25-20(28-19)29-21-26-17-11-15(22)16(23)12-18(17)27-21/h10-13H,5-9H2,1-4H3,(H3,24,25,26,27,28,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.418 g/mol  logS: -6.70399  SlogP: 5.63412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798722  Sterimol/B1: 2.42736  Sterimol/B2: 2.56913  Sterimol/B3: 6.19394
  Sterimol/B4: 8.34742  Sterimol/L: 21.1575 
 
 Surface and Volume Properties
  Accessible surface: 769.831  Positive charged surface: 469.998  Negative charged surface: 299.832  Volume: 424.625
  Hydrophobic surface: 591.251  Hydrophilic surface: 178.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02219370
NCID-ZINC01555745