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PUBCHEM-ZINC01855096

 MMsINC code: MMs02827887
Type: Neutral
Formula: C18H22N2O2
SMILES:   O1CC(N)(COC1c1ccccc1)CNCc1ccccc1
InChI:   InChI=1/C18H22N2O2/c19-18(12-20-11-15-7-3-1-4-8-15)13-21-17(22-14-18)16-9-5-2-6-10-16/h1-10,17,20H,11-14,19H2/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.89949  SlogP: 2.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969363  Sterimol/B1: 3.1302  Sterimol/B2: 3.26481  Sterimol/B3: 4.51887
  Sterimol/B4: 6.71983  Sterimol/L: 16.2176 
 
 Surface and Volume Properties
  Accessible surface: 578.883  Positive charged surface: 383.362  Negative charged surface: 195.521  Volume: 307
  Hydrophobic surface: 510.267  Hydrophilic surface: 68.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02827888
PUBCHEM-ZINC01855096