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NCID-ZINC01607834

 MMsINC code: MMs02259472
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1C=C(C2C(CN3C(C2)C2(CC3)c3c(NC2=O)cccc3)C1C)C(OC)=O
InChI:   InChI=1/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=97.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.13912  SlogP: 2.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199475  Sterimol/B1: 2.90431  Sterimol/B2: 4.45918  Sterimol/B3: 6.41782
  Sterimol/B4: 7.33201  Sterimol/L: 13.5567 
 
 Surface and Volume Properties
  Accessible surface: 570.688  Positive charged surface: 392.608  Negative charged surface: 178.08  Volume: 346.125
  Hydrophobic surface: 444.126  Hydrophilic surface: 126.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02259473
NCID-ZINC01607834