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ENAMINE-ZINC02638907

 MMsINC code: MMs01267620
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(NC(C)c1ccccc1)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C17H27N3O/c1-14(15-7-5-4-6-8-15)18-17(21)13-20(3)16-9-11-19(2)12-10-16/h4-8,14,16H,9-13H2,1-3H3,(H,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.20638  SlogP: 1.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566794  Sterimol/B1: 2.19359  Sterimol/B2: 2.37802  Sterimol/B3: 4.89959
  Sterimol/B4: 6.284  Sterimol/L: 17.8869 
 
 Surface and Volume Properties
  Accessible surface: 578.498  Positive charged surface: 441.249  Negative charged surface: 137.249  Volume: 307.375
  Hydrophobic surface: 523.032  Hydrophilic surface: 55.466
 
 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


MMs01267621
ENAMINE-ZINC02638907