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IFLAB-ZINC03911728

 MMsINC code: MMs02006781
Type: Neutral
Formula: C23H20N2O2
SMILES:   Oc1nc2cc(ccc2cc1CCNC(=O)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C23H20N2O2/c1-15-9-10-17-14-18(22(26)25-21(17)13-15)11-12-24-23(27)20-8-4-6-16-5-2-3-7-19(16)20/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=94.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -6.25003  SlogP: 4.37449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415796  Sterimol/B1: 4.18313  Sterimol/B2: 4.22731  Sterimol/B3: 4.40224
  Sterimol/B4: 5.89131  Sterimol/L: 20.42 
 
 Surface and Volume Properties
  Accessible surface: 635.038  Positive charged surface: 356.22  Negative charged surface: 264.288  Volume: 350.75
  Hydrophobic surface: 530.896  Hydrophilic surface: 104.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.