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CHEMDIV-ZINC06745496

 MMsINC code: MMs01008940
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1N2C=C(C=CC2=NC(C)=C1CCC(=O)Nc1ncc(cc1)C)C
InChI:   InChI=1/C19H20N4O2/c1-12-4-7-16(20-10-12)22-18(24)9-6-15-14(3)21-17-8-5-13(2)11-23(17)19(15)25/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -2.7944  SlogP: 3.09702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362486  Sterimol/B1: 2.98584  Sterimol/B2: 4.22369  Sterimol/B3: 4.47526
  Sterimol/B4: 5.70485  Sterimol/L: 19.8506 
 
 Surface and Volume Properties
  Accessible surface: 620.535  Positive charged surface: 392.056  Negative charged surface: 228.479  Volume: 326.75
  Hydrophobic surface: 513.121  Hydrophilic surface: 107.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.