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CHEMBRIDGE-ZINC00275225

 MMsINC code: MMs00599961
Type: Neutral
Formula: C19H24N2O
SMILES:   O(CC)c1cc(ccc1)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C19H24N2O/c1-2-22-18-9-5-7-16(13-18)15-21-12-4-3-10-19(21)17-8-6-11-20-14-17/h5-9,11,13-14,19H,2-4,10,12,15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.89783  SlogP: 4.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120269  Sterimol/B1: 2.5264  Sterimol/B2: 4.91116  Sterimol/B3: 5.07405
  Sterimol/B4: 6.80564  Sterimol/L: 14.5128 
 
 Surface and Volume Properties
  Accessible surface: 565.792  Positive charged surface: 412.053  Negative charged surface: 153.739  Volume: 312.875
  Hydrophobic surface: 515.243  Hydrophilic surface: 50.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00599962
CHEMBRIDGE-ZINC00275225