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PUBCHEM-ZINC05690381

 MMsINC code: MMs03350164
Type: Neutral
Formula: C23H24N4O3
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CCCCCC
InChI:   InChI=1/C23H24N4O3/c1-2-3-4-9-14-27-18-13-8-5-10-15(18)20(28)19(22(27)30)21(29)26-23-24-16-11-6-7-12-17(16)25-23/h5-8,10-13,30H,2-4,9,14H2,1H3,(H2,24,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -7.104  SlogP: 4.5542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454689  Sterimol/B1: 2.13667  Sterimol/B2: 2.74864  Sterimol/B3: 4.40885
  Sterimol/B4: 11.599  Sterimol/L: 19.1198 
 
 Surface and Volume Properties
  Accessible surface: 702.125  Positive charged surface: 437.352  Negative charged surface: 264.773  Volume: 389
  Hydrophobic surface: 517.813  Hydrophilic surface: 184.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.