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PUBCHEM-ZINC05162510

 MMsINC code: MMs03217992
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC(O)CNCC1Nc2c(CC1)cccc2)c1ccccc1
InChI:   InChI=1/C19H24N2O2/c22-17(14-23-18-7-2-1-3-8-18)13-20-12-16-11-10-15-6-4-5-9-19(15)21-16/h1-9,16-17,20-22H,10-14H2/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.9761  SlogP: 2.44277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209655  Sterimol/B1: 2.57099  Sterimol/B2: 3.31519  Sterimol/B3: 4.574
  Sterimol/B4: 5.01858  Sterimol/L: 20.3166 
 
 Surface and Volume Properties
  Accessible surface: 621.941  Positive charged surface: 413.101  Negative charged surface: 208.84  Volume: 323
  Hydrophobic surface: 549.559  Hydrophilic surface: 72.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03217993
PUBCHEM-ZINC05162510