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ENAMINE-ZINC03258174

 MMsINC code: MMs01334916
Type: Neutral
Formula: C16H19N3O2
SMILES:   O1CCN(CC1)CCNC(=O)\C(=C\c1ccccc1)\C#N
InChI:   InChI=1/C16H19N3O2/c17-13-15(12-14-4-2-1-3-5-14)16(20)18-6-7-19-8-10-21-11-9-19/h1-5,12H,6-11H2,(H,18,20)/b15-12+

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Potential Energy
Epot(MMFF94)=83.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.61316  SlogP: 1.04198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300068  Sterimol/B1: 3.0882  Sterimol/B2: 3.30024  Sterimol/B3: 3.73566
  Sterimol/B4: 4.25683  Sterimol/L: 18.2418 
 
 Surface and Volume Properties
  Accessible surface: 551.921  Positive charged surface: 378.964  Negative charged surface: 172.957  Volume: 282.875
  Hydrophobic surface: 437.54  Hydrophilic surface: 114.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01334917
ENAMINE-ZINC03258174