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ENAMINE-ZINC06553412

 MMsINC code: MMs01673040
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C(NC(C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2)C)c1cc(ccc1)C
InChI:   InChI=1/C22H26N4O2/c1-13(2)19(20-24-17-10-5-6-11-18(17)25-20)26-21(27)15(4)23-22(28)16-9-7-8-14(3)12-16/h5-13,15,19H,1-4H3,(H,23,28)(H,24,25)(H,26,27)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.25488  SlogP: 3.59862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033946  Sterimol/B1: 2.55022  Sterimol/B2: 4.15404  Sterimol/B3: 4.84254
  Sterimol/B4: 6.15095  Sterimol/L: 21.2199 
 
 Surface and Volume Properties
  Accessible surface: 681.503  Positive charged surface: 409.472  Negative charged surface: 272.031  Volume: 377.75
  Hydrophobic surface: 549.521  Hydrophilic surface: 131.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.