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AURORAFEINCHEMIE-ZINC06665239

 MMsINC code: MMs00477725
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C1C=2CCc3cc(OC)ccc3C=2N=C(OCC)C1C#N
InChI:   InChI=1/C23H21ClN2O2/c1-3-28-23-20(13-25)21(14-4-7-16(24)8-5-14)19-10-6-15-12-17(27-2)9-11-18(15)22(19)26-23/h4-5,7-9,11-12,20-21H,3,6,10H2,1-2H3/t20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -5.92008  SlogP: 5.37805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194643  Sterimol/B1: 2.18166  Sterimol/B2: 5.60063  Sterimol/B3: 6.45132
  Sterimol/B4: 9.92061  Sterimol/L: 16.0101 
 
 Surface and Volume Properties
  Accessible surface: 652.437  Positive charged surface: 386.216  Negative charged surface: 266.221  Volume: 373.625
  Hydrophobic surface: 543.988  Hydrophilic surface: 108.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.