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CHEMDIV-ZINC06806796

 MMsINC code: MMs01034247
Type: Neutral
Formula: C23H31ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c(C)c(CNC2CCCC(C)C2C)c(C(O)=O)c1C
InChI:   InChI=1/C23H31ClN2O2/c1-14-6-5-7-21(15(14)2)25-12-20-16(3)26(17(4)22(20)23(27)28)13-18-8-10-19(24)11-9-18/h8-11,14-15,21,25H,5-7,12-13H2,1-4H3,(H,27,28)/t14-,15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.966 g/mol  logS: -4.74911  SlogP: 5.95194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701496  Sterimol/B1: 2.90252  Sterimol/B2: 2.99794  Sterimol/B3: 5.34015
  Sterimol/B4: 7.29946  Sterimol/L: 18.0163 
 
 Surface and Volume Properties
  Accessible surface: 667.918  Positive charged surface: 398.546  Negative charged surface: 269.372  Volume: 403.875
  Hydrophobic surface: 527.778  Hydrophilic surface: 140.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.