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ENAMINE-ZINC05688894

 MMsINC code: MMs01633346
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N1CCN(CC1)c1cccc(C)c1C)C(NC(=O)N)Cc1ccccc1
InChI:   InChI=1/C22H28N4O2/c1-16-7-6-10-20(17(16)2)25-11-13-26(14-12-25)21(27)19(24-22(23)28)15-18-8-4-3-5-9-18/h3-10,19H,11-15H2,1-2H3,(H3,23,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.11125  SlogP: 2.23161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768757  Sterimol/B1: 3.52583  Sterimol/B2: 4.61776  Sterimol/B3: 5.16129
  Sterimol/B4: 6.23381  Sterimol/L: 18.0518 
 
 Surface and Volume Properties
  Accessible surface: 657.596  Positive charged surface: 430.426  Negative charged surface: 227.17  Volume: 382
  Hydrophobic surface: 521.27  Hydrophilic surface: 136.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.