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COMGENEX-ZINC04765666

 MMsINC code: MMs01159181
Type: Neutral
Formula: C23H32N2O4
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(C)=C(C(OCC)=O)C(C1)c1cc(ccc1)C
InChI:   InChI=1/C23H32N2O4/c1-7-29-23(28)22-17(6)25(13-20(26)24-16(5)14(2)3)21(27)12-19(22)18-10-8-9-15(4)11-18/h8-11,14,16,19H,7,12-13H2,1-6H3,(H,24,26)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.41996  SlogP: 3.30872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741163  Sterimol/B1: 2.44845  Sterimol/B2: 4.04513  Sterimol/B3: 4.2357
  Sterimol/B4: 8.74677  Sterimol/L: 18.3766 
 
 Surface and Volume Properties
  Accessible surface: 700.306  Positive charged surface: 465.557  Negative charged surface: 234.749  Volume: 406
  Hydrophobic surface: 543.62  Hydrophilic surface: 156.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.