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NCID-ZINC05846140

 MMsINC code: MMs02506743
Type: Neutral
Formula: C27H27ClN2O2
SMILES:   Clc1cc2c(N(CCCCC)C(=O)C(N=C2c2ccc(O)cc2)Cc2ccccc2)cc1
InChI:   InChI=1/C27H27ClN2O2/c1-2-3-7-16-30-25-15-12-21(28)18-23(25)26(20-10-13-22(31)14-11-20)29-24(27(30)32)17-19-8-5-4-6-9-19/h4-6,8-15,18,24,31H,2-3,7,16-17H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.978 g/mol  logS: -7.55853  SlogP: 6.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194862  Sterimol/B1: 2.74873  Sterimol/B2: 5.34932  Sterimol/B3: 7.86975
  Sterimol/B4: 7.92607  Sterimol/L: 17.6418 
 
 Surface and Volume Properties
  Accessible surface: 725.692  Positive charged surface: 416.442  Negative charged surface: 309.25  Volume: 432.75
  Hydrophobic surface: 613.488  Hydrophilic surface: 112.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.