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IBS-ZINC05429346

 MMsINC code: MMs01947112
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(C(=O)CC1NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25N3O2/c1-15(2)16-7-9-18(10-8-16)26-22(27)13-21(23(26)28)24-12-11-17-14-25-20-6-4-3-5-19(17)20/h3-10,14-15,21,24-25H,11-13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.28962  SlogP: 3.75547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362628  Sterimol/B1: 2.33564  Sterimol/B2: 3.60968  Sterimol/B3: 4.34328
  Sterimol/B4: 8.24771  Sterimol/L: 19.0497 
 
 Surface and Volume Properties
  Accessible surface: 684.513  Positive charged surface: 427.24  Negative charged surface: 252.699  Volume: 377.125
  Hydrophobic surface: 516.436  Hydrophilic surface: 168.077
 
 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: no related molecules available.