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CHEMDIV-ZINC06939671

 MMsINC code: MMs01065750
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(NC1CCC(CC1)C)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O/c1-16-5-9-18(10-6-16)24-21(27)20-15-23-26(19-11-7-17(2)8-12-19)22(20)25-13-3-4-14-25/h3-4,7-8,11-16,18H,5-6,9-10H2,1-2H3,(H,24,27)/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.61755  SlogP: 4.27992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035729  Sterimol/B1: 3.49993  Sterimol/B2: 3.61263  Sterimol/B3: 4.18213
  Sterimol/B4: 6.06899  Sterimol/L: 19.9219 
 
 Surface and Volume Properties
  Accessible surface: 654.075  Positive charged surface: 430.824  Negative charged surface: 223.251  Volume: 369.875
  Hydrophobic surface: 572.742  Hydrophilic surface: 81.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.