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IFLAB-ZINC04315330

 MMsINC code: MMs02039449
Type: Ionized
Formula: C21H26N3+
SMILES:   [NH+]1(CC(CCC1)c1[nH]c2c(n1)cccc2)Cc1cc(ccc1C)C
InChI:   InChI=1/C21H25N3/c1-15-9-10-16(2)18(12-15)14-24-11-5-6-17(13-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,22,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -4.68761  SlogP: 3.40864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786381  Sterimol/B1: 3.43779  Sterimol/B2: 3.52474  Sterimol/B3: 4.56606
  Sterimol/B4: 6.30268  Sterimol/L: 18.9488 
 
 Surface and Volume Properties
  Accessible surface: 611.293  Positive charged surface: 414.26  Negative charged surface: 197.034  Volume: 342
  Hydrophobic surface: 562.479  Hydrophilic surface: 48.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02039447
IFLAB-ZINC04315330