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IBS-ZINC03985029

 MMsINC code: MMs01873186
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(\C=C(\NC(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/h3-12,15,22,24,26H,13-14H2,1-2H3,(H,25,28)/b16-12-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.33466  SlogP: 3.74417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760533  Sterimol/B1: 2.42331  Sterimol/B2: 3.73129  Sterimol/B3: 5.00436
  Sterimol/B4: 7.86093  Sterimol/L: 17.3618 
 
 Surface and Volume Properties
  Accessible surface: 643.885  Positive charged surface: 391.564  Negative charged surface: 249.254  Volume: 374.875
  Hydrophobic surface: 534.705  Hydrophilic surface: 109.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01873187
IBS-ZINC03985029