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NCID-ZINC01657775

 MMsINC code: MMs02295841
Type: Neutral
Formula: C14H31N3
SMILES:   N(CCCCN1CCCC1)(CCCCNC)C
InChI:   InChI=1/C14H31N3/c1-15-9-3-4-10-16(2)11-5-6-12-17-13-7-8-14-17/h15H,3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.51272  SlogP: 1.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032291  Sterimol/B1: 2.64647  Sterimol/B2: 3.01474  Sterimol/B3: 3.66703
  Sterimol/B4: 4.08474  Sterimol/L: 20.4598 
 
 Surface and Volume Properties
  Accessible surface: 577.389  Positive charged surface: 530.522  Negative charged surface: 46.8674  Volume: 286.625
  Hydrophobic surface: 546.018  Hydrophilic surface: 31.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02295842
NCID-ZINC01657775