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ENAMINE-ZINC03333681

MMsINC code: MMs01378363

Type: Neutral
Formula: C21H18N4O3
SMILES:   Oc1nc2c(cccc2)c(c1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-13-19(21(28)25(24(13)2)14-8-4-3-5-9-14)23-20(27)16-12-18(26)22-17-11-7-6-10-15(16)17/h3-12H,1-2H3,(H,22,26)(H,23,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -4.52529  SlogP: 2.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472637  Sterimol/B1: 2.27889  Sterimol/B2: 2.55301  Sterimol/B3: 4.66127
  Sterimol/B4: 8.68519  Sterimol/L: 17.3071 
 
 Surface and Volume Properties
  Accessible surface: 630.473  Positive charged surface: 361.801  Negative charged surface: 262.89  Volume: 349.625
  Hydrophobic surface: 489.006  Hydrophilic surface: 141.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.