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NCID-ZINC01683219

 MMsINC code: MMs02316785
Type: Tautomer
Formula: C16H23N3
SMILES:   n1cc2cc(NCCCN(CC)CC)ccc2cc1
InChI:   InChI=1/C16H23N3/c1-3-19(4-2)11-5-9-18-16-7-6-14-8-10-17-13-15(14)12-16/h6-8,10,12-13,18H,3-5,9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.55516  SlogP: 3.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362538  Sterimol/B1: 2.29354  Sterimol/B2: 2.99461  Sterimol/B3: 4.03246
  Sterimol/B4: 5.93783  Sterimol/L: 17.548 
 
 Surface and Volume Properties
  Accessible surface: 548.212  Positive charged surface: 406.961  Negative charged surface: 130.112  Volume: 282.75
  Hydrophobic surface: 468.908  Hydrophilic surface: 79.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02316784
NCID-ZINC01683219