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ENAMINE-ZINC03344023

 MMsINC code: MMs01384960
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1ccccc1Cc1ccccc1
InChI:   InChI=1/C23H28N2O3/c1-23(2,3)28-22(27)25-15-9-14-20(25)21(26)24-19-13-8-7-12-18(19)16-17-10-5-4-6-11-17/h4-8,10-13,20H,9,14-16H2,1-3H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.06731  SlogP: 4.61537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236703  Sterimol/B1: 3.72023  Sterimol/B2: 3.72172  Sterimol/B3: 5.82351
  Sterimol/B4: 8.42695  Sterimol/L: 14.5482 
 
 Surface and Volume Properties
  Accessible surface: 643.045  Positive charged surface: 424.265  Negative charged surface: 218.78  Volume: 386.25
  Hydrophobic surface: 567.567  Hydrophilic surface: 75.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.