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PUBCHEM-ZINC05824883

 MMsINC code: MMs03402201
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(C\C(=N\C(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1)\C)C
InChI:   InChI=1/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-11,15,22,24H,12-14H2,1-2H3,(H,25,28)/b26-16+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.30439  SlogP: 4.10177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135224  Sterimol/B1: 2.40974  Sterimol/B2: 3.20276  Sterimol/B3: 5.14491
  Sterimol/B4: 11.5329  Sterimol/L: 15.7923 
 
 Surface and Volume Properties
  Accessible surface: 684.849  Positive charged surface: 421.165  Negative charged surface: 261.077  Volume: 379.125
  Hydrophobic surface: 570.013  Hydrophilic surface: 114.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03402202
PUBCHEM-ZINC05824883