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CHEMDIV-ZINC04731343

 MMsINC code: MMs00945440
Type: Neutral
Formula: C19H24N2O
SMILES:   O(CC1C2N(CCC1)CCCC2)c1c2ncccc2ccc1
InChI:   InChI=1/C19H24N2O/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.30455  SlogP: 3.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555865  Sterimol/B1: 2.34735  Sterimol/B2: 2.46744  Sterimol/B3: 4.36597
  Sterimol/B4: 7.42777  Sterimol/L: 15.9282 
 
 Surface and Volume Properties
  Accessible surface: 552.404  Positive charged surface: 414.128  Negative charged surface: 132.739  Volume: 305.375
  Hydrophobic surface: 531.894  Hydrophilic surface: 20.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00945441
CHEMDIV-ZINC04731343