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IFLAB-ZINC01771939

MMsINC code: MMs01985531

Type: Neutral
Formula: C18H28N3+
SMILES:   [NH+](CCCNc1cc(nc2c1cc(cc2)C)C)(CC)CC
InChI:   InChI=1/C18H27N3/c1-5-21(6-2)11-7-10-19-18-13-15(4)20-17-9-8-14(3)12-16(17)18/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.443 g/mol  logS: -3.28688  SlogP: 2.57834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502359  Sterimol/B1: 2.18658  Sterimol/B2: 5.0512  Sterimol/B3: 5.60778
  Sterimol/B4: 6.78245  Sterimol/L: 16.8828 
 
 Surface and Volume Properties
  Accessible surface: 607.563  Positive charged surface: 441.679  Negative charged surface: 160.13  Volume: 322.375
  Hydrophobic surface: 516.435  Hydrophilic surface: 91.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01985532
IFLAB-ZINC01771939