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PUBCHEM-ZINC06203631

MMsINC code: MMs03611203

Type: Neutral
Formula: C16H23N3
SMILES:   n1cc(-n2cccc2CN(CCCC)CC)ccc1
InChI:   InChI=1/C16H23N3/c1-3-5-11-18(4-2)14-16-9-7-12-19(16)15-8-6-10-17-13-15/h6-10,12-13H,3-5,11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -1.68361  SlogP: 3.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383536  Sterimol/B1: 3.3039  Sterimol/B2: 4.61036  Sterimol/B3: 5.67946
  Sterimol/B4: 7.26815  Sterimol/L: 11.6362 
 
 Surface and Volume Properties
  Accessible surface: 505.88  Positive charged surface: 361.698  Negative charged surface: 144.182  Volume: 285.125
  Hydrophobic surface: 421.094  Hydrophilic surface: 84.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03611204
PUBCHEM-ZINC06203631