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PUBCHEM-ZINC04127858

 MMsINC code: MMs03093237
Type: Neutral
Formula: C19H24N2O
SMILES:   OCCc1c2c([nH]c1C1N3CC(C(C1)CC3)C=C)cccc2
InChI:   InChI=1/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.87535  SlogP: 3.36707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988235  Sterimol/B1: 3.58773  Sterimol/B2: 3.97403  Sterimol/B3: 4.73356
  Sterimol/B4: 6.29607  Sterimol/L: 15.9199 
 
 Surface and Volume Properties
  Accessible surface: 531.091  Positive charged surface: 364.951  Negative charged surface: 162.068  Volume: 306.125
  Hydrophobic surface: 423.875  Hydrophilic surface: 107.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03093238
PUBCHEM-ZINC04127858