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NCID-ZINC01670783

 MMsINC code: MMs02306808
Type: Neutral
Formula: C15H28N2O
SMILES:   O=C1C(CCCC1CN(C)C)CN1CCCCC1
InChI:   InChI=1/C15H28N2O/c1-16(2)11-13-7-6-8-14(15(13)18)12-17-9-4-3-5-10-17/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -1.05238  SlogP: 2.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161072  Sterimol/B1: 2.64596  Sterimol/B2: 3.2168  Sterimol/B3: 5.07031
  Sterimol/B4: 7.60826  Sterimol/L: 12.354 
 
 Surface and Volume Properties
  Accessible surface: 509.051  Positive charged surface: 453.15  Negative charged surface: 55.9008  Volume: 277
  Hydrophobic surface: 498.6  Hydrophilic surface: 10.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02306809
NCID-ZINC01670783