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NCID-ZINC04353505

 MMsINC code: MMs02383844
Type: Tautomer
Formula: C13H23N3
SMILES:   N(CCCN(CC)CC)c1ccc(N)cc1
InChI:   InChI=1/C13H23N3/c1-3-16(4-2)11-5-10-15-13-8-6-12(14)7-9-13/h6-9,15H,3-5,10-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.6563  SlogP: 2.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385142  Sterimol/B1: 2.26784  Sterimol/B2: 2.45219  Sterimol/B3: 4.29348
  Sterimol/B4: 6.27139  Sterimol/L: 16.1155 
 
 Surface and Volume Properties
  Accessible surface: 505.875  Positive charged surface: 379.372  Negative charged surface: 126.503  Volume: 250.5
  Hydrophobic surface: 378.818  Hydrophilic surface: 127.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02383843
NCID-ZINC04353505