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IFLAB-ZINC04330722

 MMsINC code: MMs02042483
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O=C(Nc1ccccc1CC)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-4-18-9-5-6-10-21(18)26-24(30)23(29)25-17-22(28-15-7-8-16-28)19-11-13-20(14-12-19)27(2)3/h5-6,9-14,22H,4,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.55642  SlogP: 1.88517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111832  Sterimol/B1: 2.50079  Sterimol/B2: 5.91855  Sterimol/B3: 6.35644
  Sterimol/B4: 6.51813  Sterimol/L: 18.4252 
 
 Surface and Volume Properties
  Accessible surface: 732.897  Positive charged surface: 559.909  Negative charged surface: 172.988  Volume: 431.125
  Hydrophobic surface: 628.023  Hydrophilic surface: 104.874
 
 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:


MMs02042482
IFLAB-ZINC04330722