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CHEMDIV-ZINC00037998

 MMsINC code: MMs00829549
Type: Neutral
Formula: C20H22N4O
SMILES:   O1CCN(CC1)CCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H22N4O/c1-2-6-16(7-3-1)19-22-18-9-5-4-8-17(18)20(23-19)21-10-11-24-12-14-25-15-13-24/h1-9H,10-15H2,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -5.11717  SlogP: 3.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280968  Sterimol/B1: 2.53824  Sterimol/B2: 2.84097  Sterimol/B3: 3.45528
  Sterimol/B4: 11.5807  Sterimol/L: 15.7089 
 
 Surface and Volume Properties
  Accessible surface: 614.263  Positive charged surface: 413.765  Negative charged surface: 189.427  Volume: 337.25
  Hydrophobic surface: 557.606  Hydrophilic surface: 56.657
 
 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


MMs00829550
CHEMDIV-ZINC00037998