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IFLAB-ZINC04330841

 MMsINC code: MMs02042525
Type: Ionized
Formula: C23H31N4O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)Nc1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O3/c1-17-4-8-19(9-5-17)25-23(29)22(28)24-16-21(27-12-14-30-15-13-27)18-6-10-20(11-7-18)26(2)3/h4-11,21H,12-16H2,1-3H3,(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)=116.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.09375  SlogP: 0.86762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784609  Sterimol/B1: 3.44772  Sterimol/B2: 4.06968  Sterimol/B3: 6.25416
  Sterimol/B4: 8.09437  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 732.924  Positive charged surface: 553.853  Negative charged surface: 179.071  Volume: 421.625
  Hydrophobic surface: 626.811  Hydrophilic surface: 106.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02042524
IFLAB-ZINC04330841