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OTAVA-ZINC05032009

 MMsINC code: MMs02588136
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CCC(C)C)c1ccccc1CN1c2c(cccc2C)C(NC(=O)C)C1=O
InChI:   InChI=1/C23H28N2O3/c1-15(2)12-13-28-20-11-6-5-9-18(20)14-25-22-16(3)8-7-10-19(22)21(23(25)27)24-17(4)26/h5-11,15,21H,12-14H2,1-4H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.32148  SlogP: 4.50582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123664  Sterimol/B1: 3.64838  Sterimol/B2: 4.60917  Sterimol/B3: 5.68963
  Sterimol/B4: 8.80226  Sterimol/L: 14.6383 
 
 Surface and Volume Properties
  Accessible surface: 642.074  Positive charged surface: 418.075  Negative charged surface: 223.999  Volume: 384.375
  Hydrophobic surface: 543.92  Hydrophilic surface: 98.154
 
 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.