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ENAMINE-ZINC03459504

 MMsINC code: MMs01456307
Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1N(CC(=O)NC(=O)Nc2ccc(cc2C)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C21H22N4O4/c1-13-9-10-16(14(2)11-13)22-19(28)23-17(26)12-25-18(27)21(3,24-20(25)29)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,24,29)(H2,22,23,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.98895  SlogP: 2.73024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420069  Sterimol/B1: 3.61839  Sterimol/B2: 3.64544  Sterimol/B3: 4.08632
  Sterimol/B4: 7.25649  Sterimol/L: 18.1832 
 
 Surface and Volume Properties
  Accessible surface: 679.831  Positive charged surface: 401.293  Negative charged surface: 278.538  Volume: 365.875
  Hydrophobic surface: 495.905  Hydrophilic surface: 183.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.