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NCID-ZINC00002650

 MMsINC code: MMs02212825
Type: Neutral
Formula: C19H27NO
SMILES:   Oc1cc(ccc1)C12C(CCCC1)CN(CC2)CC1CC1
InChI:   InChI=1/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.431 g/mol  logS: -3.65689  SlogP: 3.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208607  Sterimol/B1: 2.55405  Sterimol/B2: 3.55759  Sterimol/B3: 5.86709
  Sterimol/B4: 6.94826  Sterimol/L: 12.9347 
 
 Surface and Volume Properties
  Accessible surface: 529.856  Positive charged surface: 383.446  Negative charged surface: 146.41  Volume: 301.375
  Hydrophobic surface: 428.033  Hydrophilic surface: 101.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02212826
NCID-ZINC00002650