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PUBCHEM-ZINC03634707

 MMsINC code: MMs03029048
Type: Neutral
Formula: C20H27NO
SMILES:   OC(C(CN(CCC)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-4-15-21(3)16-17(2)20(22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,4,15-16H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -3.75421  SlogP: 4.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171019  Sterimol/B1: 3.72125  Sterimol/B2: 4.69972  Sterimol/B3: 4.72449
  Sterimol/B4: 6.30548  Sterimol/L: 15.3516 
 
 Surface and Volume Properties
  Accessible surface: 570.549  Positive charged surface: 380.711  Negative charged surface: 189.839  Volume: 327.625
  Hydrophobic surface: 513.188  Hydrophilic surface: 57.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03029049
PUBCHEM-ZINC03634707