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ASINEX-ZINC01350218

 MMsINC code: MMs00242706
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4O/c1-14-8-15(2)10-19(9-14)24-23(28)27-7-5-6-18(13-27)22-25-20-11-16(3)17(4)12-21(20)26-22/h8-12,18H,5-7,13H2,1-4H3,(H,24,28)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.72571  SlogP: 5.20808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403012  Sterimol/B1: 2.00312  Sterimol/B2: 3.46434  Sterimol/B3: 4.60059
  Sterimol/B4: 9.35139  Sterimol/L: 20.9739 
 
 Surface and Volume Properties
  Accessible surface: 685.519  Positive charged surface: 459.993  Negative charged surface: 225.526  Volume: 382.5
  Hydrophobic surface: 617.475  Hydrophilic surface: 68.044
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.