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CHEMDIV-ZINC00309978

 MMsINC code: MMs00849370
Type: Neutral
Formula: C20H22N4O
SMILES:   Oc1ccccc1-c1nc(N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C20H22N4O/c1-2-23-11-13-24(14-12-23)20-15-7-3-5-9-17(15)21-19(22-20)16-8-4-6-10-18(16)25/h3-10,25H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -5.07074  SlogP: 3.1443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627141  Sterimol/B1: 2.67265  Sterimol/B2: 4.33824  Sterimol/B3: 4.5962
  Sterimol/B4: 8.88424  Sterimol/L: 15.9658 
 
 Surface and Volume Properties
  Accessible surface: 598.444  Positive charged surface: 408.567  Negative charged surface: 181.117  Volume: 334.25
  Hydrophobic surface: 508.038  Hydrophilic surface: 90.406
 
 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


MMs00849371
CHEMDIV-ZINC00309978