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FDA-ZINC00155528

 MMsINC code: MMs01725112
Type: Neutral
Formula: C17H22N2O
SMILES:   O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C
InChI:   InChI=1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.38886  SlogP: 3.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255257  Sterimol/B1: 1.98665  Sterimol/B2: 5.45186  Sterimol/B3: 5.98116
  Sterimol/B4: 6.62678  Sterimol/L: 13.1452 
 
 Surface and Volume Properties
  Accessible surface: 521.637  Positive charged surface: 394.957  Negative charged surface: 126.68  Volume: 290
  Hydrophobic surface: 505.739  Hydrophilic surface: 15.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725113
FDA-ZINC00155528