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AURORAFEINCHEMIE-ZINC05488507

 MMsINC code: MMs00475842
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(NC(C)c1n2c(nn1)C=CC=C2)c1ccccc1-c1ccccc1
InChI:   InChI=1/C21H18N4O/c1-15(20-24-23-19-13-7-8-14-25(19)20)22-21(26)18-12-6-5-11-17(18)16-9-3-2-4-10-16/h2-15H,1H3,(H,22,26)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8983 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: 0.104254  Sterimol/B1: 2.14035  Sterimol/B2: 5.16534  Sterimol/B3: 6.03754
  Sterimol/B4: 6.77692  Sterimol/L: 15.3957 
 
 Surface and Volume Properties
  Accessible surface: 604.852  Positive charged surface: 319.692  Negative charged surface: 282.192  Volume: 334.875
  Hydrophobic surface: 526.067  Hydrophilic surface: 78.785
 
 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.