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ENAMINE-ZINC06651731

 MMsINC code: MMs01692399
Type: Neutral
Formula: C16H27N4O+
SMILES:   O=C(NC1(CCCCC1)C#N)C([N+]12CCN(CC1)CC2)C
InChI:   InChI=1/C16H26N4O/c1-14(20-10-7-19(8-11-20)9-12-20)15(21)18-16(13-17)5-3-2-4-6-16/h14H,2-12H2,1H3/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=164.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -1.90191  SlogP: 0.863584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125963  Sterimol/B1: 2.12515  Sterimol/B2: 3.56292  Sterimol/B3: 4.2085
  Sterimol/B4: 6.92845  Sterimol/L: 14.5933 
 
 Surface and Volume Properties
  Accessible surface: 511.336  Positive charged surface: 410.078  Negative charged surface: 101.258  Volume: 294.875
  Hydrophobic surface: 411.795  Hydrophilic surface: 99.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01692400
ENAMINE-ZINC06651731