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NCID-ZINC01873966

 MMsINC code: MMs02377272
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C(=O)C(NC(=O)CNC(=O)C(C)=C)Cc1ccccc1)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C21H21N3O6/c1-14(2)20(26)22-13-19(25)23-18(12-15-6-4-3-5-7-15)21(27)30-17-10-8-16(9-11-17)24(28)29/h3-11,18H,1,12-13H2,2H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -5.20896  SlogP: 1.91997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477608  Sterimol/B1: 2.35776  Sterimol/B2: 4.0902  Sterimol/B3: 4.70382
  Sterimol/B4: 6.76981  Sterimol/L: 20.4784 
 
 Surface and Volume Properties
  Accessible surface: 680.334  Positive charged surface: 352.314  Negative charged surface: 328.02  Volume: 377.625
  Hydrophobic surface: 463.925  Hydrophilic surface: 216.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.