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PUBCHEM-ZINC00279805

 MMsINC code: MMs02649797
Type: Neutral
Formula: C17H26N2O
SMILES:   OC1CCCN(C1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H26N2O/c20-17-7-4-10-19(14-17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-3,5-6,16-17,20H,4,7-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.05644  SlogP: 2.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739293  Sterimol/B1: 2.99662  Sterimol/B2: 3.23102  Sterimol/B3: 4.1361
  Sterimol/B4: 6.07475  Sterimol/L: 15.61 
 
 Surface and Volume Properties
  Accessible surface: 536.408  Positive charged surface: 405.026  Negative charged surface: 131.381  Volume: 291.375
  Hydrophobic surface: 479.452  Hydrophilic surface: 56.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649798
PUBCHEM-ZINC00279805