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PUBCHEM-ZINC05307790

 MMsINC code: MMs03236079
Type: Neutral
Formula: C23H29N3O
SMILES:   O(C(n1nnc2c1cccc2)(\C=C\CCC)CCCc1ccccc1)CC
InChI:   InChI=1/C23H29N3O/c1-3-5-11-18-23(27-4-2,19-12-15-20-13-7-6-8-14-20)26-22-17-10-9-16-21(22)24-25-26/h6-11,13-14,16-18H,3-5,12,15,19H2,1-2H3/b18-11+/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=102.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -5.97991  SlogP: 5.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129838  Sterimol/B1: 2.74404  Sterimol/B2: 3.47116  Sterimol/B3: 5.76113
  Sterimol/B4: 8.37102  Sterimol/L: 18.1785 
 
 Surface and Volume Properties
  Accessible surface: 674.247  Positive charged surface: 418.664  Negative charged surface: 255.583  Volume: 384.625
  Hydrophobic surface: 578.962  Hydrophilic surface: 95.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.