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ENAMINE-ZINC06899712

 MMsINC code: MMs01711967
Type: Neutral
Formula: C23H21N3O4
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1cc([N+](=O)[O-])c(NC)cc1
)C
InChI:   InChI=1/C23H21N3O4/c1-13-9-15(11-14-7-8-19(24-2)20(12-14)26(29)30)22-17(10-13)21(23(27)28)16-5-3-4-6-18(16)25-22/h3-8,11-13,24H,9-10H2,1-2H3,(H,27,28)/b15-11+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=128.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -6.03553  SlogP: 5.00577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555035  Sterimol/B1: 2.11104  Sterimol/B2: 3.79869  Sterimol/B3: 4.65703
  Sterimol/B4: 9.47744  Sterimol/L: 18.0186 
 
 Surface and Volume Properties
  Accessible surface: 652.905  Positive charged surface: 380.406  Negative charged surface: 267.64  Volume: 372.625
  Hydrophobic surface: 442.993  Hydrophilic surface: 209.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01711968
ENAMINE-ZINC06899712