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IBS-ZINC02355266

MMsINC code: MMs01841661

Type: Neutral
Formula: C19H18N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccccc1)N1CCc2c1cccc2
InChI:   InChI=1/C19H18N4O2/c24-17-12-15(18(25)20-14-7-2-1-3-8-14)21-19(22-17)23-11-10-13-6-4-5-9-16(13)23/h1-9,15H,10-12H2,(H,20,25)(H,21,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.01534  SlogP: 1.93227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152494  Sterimol/B1: 2.64987  Sterimol/B2: 4.12732  Sterimol/B3: 4.9176
  Sterimol/B4: 7.88411  Sterimol/L: 15.8368 
 
 Surface and Volume Properties
  Accessible surface: 576.108  Positive charged surface: 350.967  Negative charged surface: 225.141  Volume: 314.125
  Hydrophobic surface: 471.631  Hydrophilic surface: 104.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.