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CHEMDIV-ZINC04729478

 MMsINC code: MMs00944671
Type: Neutral
Formula: C25H25ClN2O2
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccc(cc2)CC)c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C25H25ClN2O2/c1-3-16-8-10-17(11-9-16)21-15-22(20-14-18(26)12-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.94 g/mol  logS: -6.41065  SlogP: 6.03007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836578  Sterimol/B1: 3.14109  Sterimol/B2: 4.35593  Sterimol/B3: 5.23582
  Sterimol/B4: 9.52149  Sterimol/L: 16.8254 
 
 Surface and Volume Properties
  Accessible surface: 697.529  Positive charged surface: 401.4  Negative charged surface: 296.13  Volume: 408.5
  Hydrophobic surface: 620.04  Hydrophilic surface: 77.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.