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PUBCHEM-ZINC05051369

 MMsINC code: MMs03194223
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CC(O)CNC1CCCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H25NO2/c22-19(14-21-18-8-4-5-9-18)15-23-20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19,21-22H,4-5,8-9,14-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.38196  SlogP: 3.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202924  Sterimol/B1: 3.3254  Sterimol/B2: 3.39792  Sterimol/B3: 3.41464
  Sterimol/B4: 5.56758  Sterimol/L: 20.9357 
 
 Surface and Volume Properties
  Accessible surface: 626.241  Positive charged surface: 398.804  Negative charged surface: 216.366  Volume: 328.125
  Hydrophobic surface: 564.066  Hydrophilic surface: 62.175
 
 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


MMs03194224
PUBCHEM-ZINC05051369