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NCID-ZINC01704466

 MMsINC code: MMs02333267
Type: Neutral
Formula: C12H29N3
SMILES:   N(CCCCN(C)C)(CCCN(C)C)C
InChI:   InChI=1/C12H29N3/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h6-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: 0.11048  SlogP: 1.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456897  Sterimol/B1: 1.969  Sterimol/B2: 3.00536  Sterimol/B3: 3.79297
  Sterimol/B4: 5.61344  Sterimol/L: 18.1716 
 
 Surface and Volume Properties
  Accessible surface: 527.551  Positive charged surface: 514.119  Negative charged surface: 13.4315  Volume: 262.375
  Hydrophobic surface: 520.311  Hydrophilic surface: 7.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02333268
NCID-ZINC01704466