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ENAMINE-ZINC05428107

 MMsINC code: MMs01611838
Type: Neutral
Formula: C21H18N4O3
SMILES:   O(C)c1ccc(cc1CN1C=Nc2n(ncc2C1=O)-c1ccccc1)C(=O)C
InChI:   InChI=1/C21H18N4O3/c1-14(26)15-8-9-19(28-2)16(10-15)12-24-13-22-20-18(21(24)27)11-23-25(20)17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -4.57746  SlogP: 3.6657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751991  Sterimol/B1: 2.52798  Sterimol/B2: 2.5756  Sterimol/B3: 5.27007
  Sterimol/B4: 9.01507  Sterimol/L: 17.2783 
 
 Surface and Volume Properties
  Accessible surface: 623.114  Positive charged surface: 397.307  Negative charged surface: 225.807  Volume: 349.5
  Hydrophobic surface: 513.99  Hydrophilic surface: 109.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.