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PUBCHEM-ZINC05116274

 MMsINC code: MMs03204030
Type: Ionized
Formula: C19H29N4O+
SMILES:   O=C(Nc1ccc(cc1)C)CCCCC([NH2+]CCc1nc[nH]c1)C
InChI:   InChI=1/C19H28N4O/c1-15-7-9-17(10-8-15)23-19(24)6-4-3-5-16(2)21-12-11-18-13-20-14-22-18/h7-10,13-14,16,21H,3-6,11-12H2,1-2H3,(H,20,22)(H,23,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -3.20439  SlogP: 2.41159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292085  Sterimol/B1: 3.17946  Sterimol/B2: 3.85916  Sterimol/B3: 3.92569
  Sterimol/B4: 6.55736  Sterimol/L: 21.9146 
 
 Surface and Volume Properties
  Accessible surface: 687.69  Positive charged surface: 509.699  Negative charged surface: 177.992  Volume: 358
  Hydrophobic surface: 544.52  Hydrophilic surface: 143.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03204029
PUBCHEM-ZINC05116274