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CHEMDIV-ZINC04658098

 MMsINC code: MMs00939759
Type: Neutral
Formula: C23H23ClN6
SMILES:   Clc1ccc(-n2ncc3c2ncnc3N2CC(N(CC2)c2ccc(cc2)C)C)cc1
InChI:   InChI=1/C23H23ClN6/c1-16-3-7-19(8-4-16)29-12-11-28(14-17(29)2)22-21-13-27-30(23(21)26-15-25-22)20-9-5-18(24)6-10-20/h3-10,13,15,17H,11-12,14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.932 g/mol  logS: -6.69751  SlogP: 4.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277134  Sterimol/B1: 2.79521  Sterimol/B2: 3.24971  Sterimol/B3: 4.0058
  Sterimol/B4: 6.43964  Sterimol/L: 22.6576 
 
 Surface and Volume Properties
  Accessible surface: 689.125  Positive charged surface: 427.807  Negative charged surface: 256.879  Volume: 394
  Hydrophobic surface: 594.182  Hydrophilic surface: 94.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.