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COMGENEX-ZINC04912899

 MMsINC code: MMs01167600
Type: Neutral
Formula: C22H35NO
SMILES:   O=C(N(CC(C)C)C/C(=C\c1ccccc1)/CCCCC)C(C)C
InChI:   InChI=1/C22H35NO/c1-6-7-9-14-21(15-20-12-10-8-11-13-20)17-23(16-18(2)3)22(24)19(4)5/h8,10-13,15,18-19H,6-7,9,14,16-17H2,1-5H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.528 g/mol  logS: -5.15032  SlogP: 5.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087957  Sterimol/B1: 3.13909  Sterimol/B2: 3.37067  Sterimol/B3: 3.46877
  Sterimol/B4: 10.2716  Sterimol/L: 13.8239 
 
 Surface and Volume Properties
  Accessible surface: 628.057  Positive charged surface: 427.377  Negative charged surface: 200.68  Volume: 372.875
  Hydrophobic surface: 515.46  Hydrophilic surface: 112.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.