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AURORAFEINCHEMIE-ZINC02097604

 MMsINC code: MMs00449759
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)NCCC=3CCCCC=3)C2)=CC=C1
InChI:   InChI=1/C23H31N3O3/c27-21(24-12-11-17-5-2-1-3-6-17)9-10-22(28)25-14-18-13-19(16-25)20-7-4-8-23(29)26(20)15-18/h4-5,7-8,18-19H,1-3,6,9-16H2,(H,24,27)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=52.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.18575  SlogP: 2.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585931  Sterimol/B1: 2.34513  Sterimol/B2: 3.54937  Sterimol/B3: 4.83656
  Sterimol/B4: 7.35956  Sterimol/L: 19.362 
 
 Surface and Volume Properties
  Accessible surface: 681.463  Positive charged surface: 504.465  Negative charged surface: 176.999  Volume: 394.625
  Hydrophobic surface: 562.973  Hydrophilic surface: 118.49
 
 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.