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IBS-ZINC02330886

 MMsINC code: MMs01834408
Type: Neutral
Formula: C20H18N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)C(C)C)c1ccccc1
InChI:   InChI=1/C20H18N4O/c1-14(2)18-22-19-17(13-21-24(19)16-11-7-4-8-12-16)20(25)23(18)15-9-5-3-6-10-15/h3-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.78539  SlogP: 4.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799308  Sterimol/B1: 2.47578  Sterimol/B2: 2.7528  Sterimol/B3: 4.60301
  Sterimol/B4: 8.31143  Sterimol/L: 16.4963 
 
 Surface and Volume Properties
  Accessible surface: 571.056  Positive charged surface: 325.678  Negative charged surface: 245.378  Volume: 322.375
  Hydrophobic surface: 482.768  Hydrophilic surface: 88.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.