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PUBCHEM-ZINC05844088

 MMsINC code: MMs03412464
Type: Neutral
Formula: C21H27NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1ccc(O)cc1)CCC
InChI:   InChI=1/C21H27NO2/c1-2-11-21(18-4-3-5-20(24)15-18)12-14-22(16-21)13-10-17-6-8-19(23)9-7-17/h3-9,15,23-24H,2,10-14,16H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.88065  SlogP: 4.08407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851883  Sterimol/B1: 2.11015  Sterimol/B2: 3.27598  Sterimol/B3: 4.53577
  Sterimol/B4: 8.25298  Sterimol/L: 17.5738 
 
 Surface and Volume Properties
  Accessible surface: 614.978  Positive charged surface: 416.583  Negative charged surface: 198.394  Volume: 342.625
  Hydrophobic surface: 486.486  Hydrophilic surface: 128.492
 
 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


MMs03412465
PUBCHEM-ZINC05844088