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ASINEX-ZINC04912597

 MMsINC code: MMs00404087
Type: Neutral
Formula: C19H18N4O2
SMILES:   O=C1N(c2c3c1cccc3ccc2)CC(=O)NCCCn1ccnc1
InChI:   InChI=1/C19H18N4O2/c24-17(21-8-3-10-22-11-9-20-13-22)12-23-16-7-2-5-14-4-1-6-15(18(14)16)19(23)25/h1-2,4-7,9,11,13H,3,8,10,12H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.14817  SlogP: 2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335961  Sterimol/B1: 2.45214  Sterimol/B2: 3.29503  Sterimol/B3: 4.36977
  Sterimol/B4: 6.57719  Sterimol/L: 19.1489 
 
 Surface and Volume Properties
  Accessible surface: 606.944  Positive charged surface: 400.728  Negative charged surface: 195.395  Volume: 319.625
  Hydrophobic surface: 482.006  Hydrophilic surface: 124.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.