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PUBCHEM-ZINC06186536

 MMsINC code: MMs03587638
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(C2CCCCC2)C(=O)C2C1C(N1C2c2c(C=C1)cccc2)C(=O)C
InChI:   InChI=1/C22H24N2O3/c1-13(25)19-17-18(20-16-10-6-5-7-14(16)11-12-23(19)20)22(27)24(21(17)26)15-8-3-2-4-9-15/h5-7,10-12,15,17-20H,2-4,8-9H2,1H3/t17-,18-,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=87.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.72568  SlogP: 3.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112138  Sterimol/B1: 2.4468  Sterimol/B2: 2.53454  Sterimol/B3: 5.53405
  Sterimol/B4: 8.68704  Sterimol/L: 16.2447 
 
 Surface and Volume Properties
  Accessible surface: 590.469  Positive charged surface: 375.491  Negative charged surface: 214.978  Volume: 353
  Hydrophobic surface: 526.262  Hydrophilic surface: 64.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.