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COMGENEX-ZINC06832951

 MMsINC code: MMs01212247
Type: Neutral
Formula: C20H27ClN2O3
SMILES:   Clc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C20H27ClN2O3/c1-3-12-22-18(24)17-13-26-20(10-8-14(2)9-11-20)23(17)19(25)15-6-4-5-7-16(15)21/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,24)/t14-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=354.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.9 g/mol  logS: -5.19466  SlogP: 3.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614072  Sterimol/B1: 3.2677  Sterimol/B2: 4.31368  Sterimol/B3: 4.91251
  Sterimol/B4: 6.64426  Sterimol/L: 17.0661 
 
 Surface and Volume Properties
  Accessible surface: 614.272  Positive charged surface: 403.203  Negative charged surface: 211.069  Volume: 353.875
  Hydrophobic surface: 521.535  Hydrophilic surface: 92.737
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.