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ENAMINE-ZINC03339081

 MMsINC code: MMs01381927
Type: Neutral
Formula: C15H25N3O
SMILES:   O=C(Nc1ccc(N(C)C)cc1)CNC(CC)CC
InChI:   InChI=1/C15H25N3O/c1-5-12(6-2)16-11-15(19)17-13-7-9-14(10-8-13)18(3)4/h7-10,12,16H,5-6,11H2,1-4H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -2.33928  SlogP: 2.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279113  Sterimol/B1: 2.6109  Sterimol/B2: 2.90836  Sterimol/B3: 3.56598
  Sterimol/B4: 6.33766  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 561.837  Positive charged surface: 427.511  Negative charged surface: 134.326  Volume: 286.75
  Hydrophobic surface: 460.509  Hydrophilic surface: 101.328
 
 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


MMs01381928
ENAMINE-ZINC03339081