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CHEMBRIDGE-ZINC02845098

 MMsINC code: MMs00725379
Type: Neutral
Formula: C19H26N2O
SMILES:   O(CCCNCc1cccnc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H26N2O/c1-15(2)18-8-7-16(3)12-19(18)22-11-5-10-21-14-17-6-4-9-20-13-17/h4,6-9,12-13,15,21H,5,10-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.57856  SlogP: 4.33852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435258  Sterimol/B1: 1.969  Sterimol/B2: 3.54854  Sterimol/B3: 3.77283
  Sterimol/B4: 8.91074  Sterimol/L: 18.307 
 
 Surface and Volume Properties
  Accessible surface: 631.034  Positive charged surface: 461.949  Negative charged surface: 169.085  Volume: 329
  Hydrophobic surface: 552.452  Hydrophilic surface: 78.582
 
 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


MMs00725380
CHEMBRIDGE-ZINC02845098