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IFLAB-ZINC04373236

 MMsINC code: MMs02048864
Type: Neutral
Formula: C20H22N4O3
SMILES:   O=C1N(CC(NC(=O)Nc2ccc(cc2)C(=O)N)C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H22N4O3/c1-12-3-8-17(9-13(12)2)24-11-16(10-18(24)25)23-20(27)22-15-6-4-14(5-7-15)19(21)26/h3-9,16H,10-11H2,1-2H3,(H2,21,26)(H2,22,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.54935  SlogP: 2.32934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191782  Sterimol/B1: 2.54334  Sterimol/B2: 3.17325  Sterimol/B3: 4.12781
  Sterimol/B4: 5.08488  Sterimol/L: 21.2409 
 
 Surface and Volume Properties
  Accessible surface: 642.553  Positive charged surface: 400.366  Negative charged surface: 242.187  Volume: 348.75
  Hydrophobic surface: 441.337  Hydrophilic surface: 201.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.