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AURORAFEINCHEMIE-ZINC05451615

 MMsINC code: MMs00475518
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(NC(C)c1n2c(nn1)C=CC=C2)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O/c1-15(20-24-23-19-9-5-6-14-25(19)20)22-21(26)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-15H,1H3,(H,22,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -5.10944  SlogP: 4.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456205  Sterimol/B1: 2.33237  Sterimol/B2: 2.58048  Sterimol/B3: 5.77057
  Sterimol/B4: 6.31393  Sterimol/L: 19.682 
 
 Surface and Volume Properties
  Accessible surface: 625.797  Positive charged surface: 304.581  Negative charged surface: 308.48  Volume: 335.875
  Hydrophobic surface: 527.901  Hydrophilic surface: 97.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.