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PUBCHEM-ZINC00277739

 MMsINC code: MMs02649241
Type: Neutral
Formula: C15H25NO
SMILES:   OCCN(Cc1ccc(cc1)C(C)C)CCC
InChI:   InChI=1/C15H25NO/c1-4-9-16(10-11-17)12-14-5-7-15(8-6-14)13(2)3/h5-8,13,17H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -3.08713  SlogP: 3.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102993  Sterimol/B1: 2.47559  Sterimol/B2: 3.1119  Sterimol/B3: 4.24468
  Sterimol/B4: 7.0253  Sterimol/L: 14.7024 
 
 Surface and Volume Properties
  Accessible surface: 517.22  Positive charged surface: 395.832  Negative charged surface: 121.388  Volume: 270
  Hydrophobic surface: 407.797  Hydrophilic surface: 109.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02649242
PUBCHEM-ZINC00277739