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ASINEX-ZINC03024377

 MMsINC code: MMs00283781
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(Nc1ccc(cc1)CC)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-2-13-4-6-14(7-5-13)19-16(22)15(21)18-8-3-10-20-11-9-17-12-20/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.24302  SlogP: 1.85687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280229  Sterimol/B1: 2.26946  Sterimol/B2: 2.8042  Sterimol/B3: 4.40992
  Sterimol/B4: 6.05908  Sterimol/L: 19.7285 
 
 Surface and Volume Properties
  Accessible surface: 598.493  Positive charged surface: 421.441  Negative charged surface: 177.052  Volume: 298.625
  Hydrophobic surface: 439.634  Hydrophilic surface: 158.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.