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PUBCHEM-ZINC05307783

 MMsINC code: MMs03236077
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-/m1/s1

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Potential Energy
Epot(MMFF94)=105.042 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: 0.131072  Sterimol/B1: 2.4718  Sterimol/B2: 2.84262  Sterimol/B3: 5.72053
  Sterimol/B4: 9.78508  Sterimol/L: 17.6236 
 
 Surface and Volume Properties
  Accessible surface: 677.969  Positive charged surface: 421.273  Negative charged surface: 256.695  Volume: 385.75
  Hydrophobic surface: 585.078  Hydrophilic surface: 92.891
 
 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.