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NCID-ZINC04536528

 MMsINC code: MMs02390375
Type: Neutral
Formula: C19H24N2O
SMILES:   OC(CN1CC(NCC1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H24N2O/c1-16-14-21(13-12-20-16)15-19(22,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,20,22H,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.06468  SlogP: 2.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229078  Sterimol/B1: 2.95323  Sterimol/B2: 2.99575  Sterimol/B3: 5.69831
  Sterimol/B4: 7.26429  Sterimol/L: 14.5818 
 
 Surface and Volume Properties
  Accessible surface: 544.886  Positive charged surface: 374.293  Negative charged surface: 170.593  Volume: 311.5
  Hydrophobic surface: 478.201  Hydrophilic surface: 66.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02390376
NCID-ZINC04536528