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ENAMINE-ZINC06939476

 MMsINC code: MMs01714553
Type: Ionized
Formula: C16H32N3O2+
SMILES:   O1CC[NH+](CC1CNC(=O)NC1CCCCC1)CC(C)C
InChI:   InChI=1/C16H31N3O2/c1-13(2)11-19-8-9-21-15(12-19)10-17-16(20)18-14-6-4-3-5-7-14/h13-15H,3-12H2,1-2H3,(H2,17,18,20)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.451 g/mol  logS: -1.9712  SlogP: 0.558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575553  Sterimol/B1: 2.54414  Sterimol/B2: 3.64152  Sterimol/B3: 5.50553
  Sterimol/B4: 5.65969  Sterimol/L: 18.4322 
 
 Surface and Volume Properties
  Accessible surface: 609.547  Positive charged surface: 510.491  Negative charged surface: 99.0559  Volume: 319.25
  Hydrophobic surface: 488.36  Hydrophilic surface: 121.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01714552
ENAMINE-ZINC06939476