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ENAMINE-ZINC03434441

 MMsINC code: MMs01439671
Type: Neutral
Formula: C16H25N3O
SMILES:   O=C(Nc1ccccc1)NCC1(N(C)C)CCCCC1
InChI:   InChI=1/C16H25N3O/c1-19(2)16(11-7-4-8-12-16)13-17-15(20)18-14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H2,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -2.79722  SlogP: 3.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884361  Sterimol/B1: 2.67374  Sterimol/B2: 3.1254  Sterimol/B3: 4.01783
  Sterimol/B4: 7.1069  Sterimol/L: 14.9883 
 
 Surface and Volume Properties
  Accessible surface: 529.949  Positive charged surface: 388.071  Negative charged surface: 141.878  Volume: 287.875
  Hydrophobic surface: 478.825  Hydrophilic surface: 51.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01439672
ENAMINE-ZINC03434441