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ENAMINE-ZINC06313610

 MMsINC code: MMs01661019
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C(NC(C)c1nc2c(n1CC(=O)NCC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C22H26N4O2/c1-15(2)13-23-20(27)14-26-19-12-8-7-11-18(19)25-21(26)16(3)24-22(28)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,27)(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.67497  SlogP: 3.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166215  Sterimol/B1: 2.3315  Sterimol/B2: 3.11451  Sterimol/B3: 6.40696
  Sterimol/B4: 11.2953  Sterimol/L: 15.5806 
 
 Surface and Volume Properties
  Accessible surface: 703.727  Positive charged surface: 428.64  Negative charged surface: 275.087  Volume: 381
  Hydrophobic surface: 565.677  Hydrophilic surface: 138.05
 
 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: no related molecules available.