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IFLAB-ZINC04330510

 MMsINC code: MMs02042401
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C(Nc1cc(ccc1)C)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O2/c1-17-7-6-8-19(15-17)25-23(29)22(28)24-16-21(27-13-4-5-14-27)18-9-11-20(12-10-18)26(2)3/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.35465  SlogP: 1.63122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470496  Sterimol/B1: 3.50225  Sterimol/B2: 4.04778  Sterimol/B3: 4.3638
  Sterimol/B4: 6.0785  Sterimol/L: 21.4327 
 
 Surface and Volume Properties
  Accessible surface: 716.487  Positive charged surface: 537.543  Negative charged surface: 178.944  Volume: 410.875
  Hydrophobic surface: 628.474  Hydrophilic surface: 88.013
 
 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:


MMs02042400
IFLAB-ZINC04330510