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IFLAB-ZINC04330911

 MMsINC code: MMs02042564
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1cccc(C)c1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-17-6-5-7-21(18(17)2)26-24(30)23(29)25-16-22(28-12-14-31-15-13-28)19-8-10-20(11-9-19)27(3)4/h5-11,22H,12-16H2,1-4H3,(H,25,29)(H,26,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.27861  SlogP: 2.59314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465618  Sterimol/B1: 3.56001  Sterimol/B2: 3.8288  Sterimol/B3: 6.86789
  Sterimol/B4: 7.68608  Sterimol/L: 18.834 
 
 Surface and Volume Properties
  Accessible surface: 748.433  Positive charged surface: 560.346  Negative charged surface: 188.087  Volume: 426.375
  Hydrophobic surface: 658.065  Hydrophilic surface: 90.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02042565
IFLAB-ZINC04330911