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CHEMDIV-ZINC03648819

 MMsINC code: MMs00913825
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)C1CCC(CC1)C
InChI:   InChI=1/C23H31N3O/c1-16-6-8-18(9-7-16)23(27)24-19-10-11-21-20(15-19)17(2)14-22(25-21)26-12-4-3-5-13-26/h10-11,14-16,18H,3-9,12-13H2,1-2H3,(H,24,27)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -6.01199  SlogP: 5.29832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629373  Sterimol/B1: 2.16285  Sterimol/B2: 4.37361  Sterimol/B3: 4.42502
  Sterimol/B4: 7.84571  Sterimol/L: 18.5558 
 
 Surface and Volume Properties
  Accessible surface: 659.704  Positive charged surface: 490.328  Negative charged surface: 164.066  Volume: 380.375
  Hydrophobic surface: 588.153  Hydrophilic surface: 71.551
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.