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CHEMDIV-ZINC04056165

 MMsINC code: MMs00924190
Type: Neutral
Formula: C22H26Cl2N2O2
SMILES:   Clc1c2ncc(C(OCC)=O)c(N3CC4(CC(CC3C4)(C)C)C)c2ccc1Cl
InChI:   InChI=1/C22H26Cl2N2O2/c1-5-28-20(27)15-10-25-18-14(6-7-16(23)17(18)24)19(15)26-12-22(4)9-13(26)8-21(2,3)11-22/h6-7,10,13H,5,8-9,11-12H2,1-4H3/t13-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=466.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.368 g/mol  logS: -6.49165  SlogP: 6.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191657  Sterimol/B1: 3.66045  Sterimol/B2: 4.91654  Sterimol/B3: 6.75126
  Sterimol/B4: 6.97106  Sterimol/L: 15.1067 
 
 Surface and Volume Properties
  Accessible surface: 622.194  Positive charged surface: 372.48  Negative charged surface: 247.134  Volume: 378.75
  Hydrophobic surface: 510.125  Hydrophilic surface: 112.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.