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NCID-ZINC01568075

 MMsINC code: MMs02229034
Type: Neutral
Formula: C26H25Cl2N3O
SMILES:   Clc1ccc(cc1)-c1cc(Nc2c3c(ncc2)cc(Cl)cc3)cc(CN(CC)CC)c1O
InChI:   InChI=1/C26H25Cl2N3O/c1-3-31(4-2)16-18-13-21(15-23(26(18)32)17-5-7-19(27)8-6-17)30-24-11-12-29-25-14-20(28)9-10-22(24)25/h5-15,32H,3-4,16H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.412 g/mol  logS: -7.65262  SlogP: 7.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992011  Sterimol/B1: 2.21183  Sterimol/B2: 3.67526  Sterimol/B3: 4.14502
  Sterimol/B4: 13.4384  Sterimol/L: 18.8484 
 
 Surface and Volume Properties
  Accessible surface: 749.16  Positive charged surface: 412.929  Negative charged surface: 328.215  Volume: 435.5
  Hydrophobic surface: 643.955  Hydrophilic surface: 105.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02229035
NCID-ZINC01568075