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NCID-ZINC04523060

 MMsINC code: MMs02389550
Type: Neutral
Formula: C29H37Cl2N3
SMILES:   Clc1cc(ccc1N(CC)CC)C(c1cc(Cl)c(N(CC)CC)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C29H37Cl2N3/c1-7-33(8-2)27-17-13-22(19-25(27)30)29(21-11-15-24(16-12-21)32(5)6)23-14-18-28(26(31)20-23)34(9-3)10-4/h11-20,29H,7-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.542 g/mol  logS: -7.70337  SlogP: 7.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148559  Sterimol/B1: 2.47794  Sterimol/B2: 5.55797  Sterimol/B3: 6.56722
  Sterimol/B4: 10.9104  Sterimol/L: 17.1107 
 
 Surface and Volume Properties
  Accessible surface: 820.511  Positive charged surface: 555.088  Negative charged surface: 265.423  Volume: 506.375
  Hydrophobic surface: 711.381  Hydrophilic surface: 109.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.