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IFLAB-ZINC04330581

 MMsINC code: MMs02042430
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(Nc1cccc(C)c1C)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-17-8-7-9-21(18(17)2)26-24(30)23(29)25-16-22(28-14-5-6-15-28)19-10-12-20(13-11-19)27(3)4/h7-13,22H,5-6,14-16H2,1-4H3,(H,25,29)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.53951  SlogP: 3.35674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834938  Sterimol/B1: 3.2605  Sterimol/B2: 5.47924  Sterimol/B3: 6.39346
  Sterimol/B4: 7.27958  Sterimol/L: 18.4783 
 
 Surface and Volume Properties
  Accessible surface: 735.827  Positive charged surface: 539.677  Negative charged surface: 196.15  Volume: 417.625
  Hydrophobic surface: 658.521  Hydrophilic surface: 77.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02042431
IFLAB-ZINC04330581