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IBS-ZINC02333061

 MMsINC code: MMs01835027
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C)c1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-17(25-24(28)19-12-14-20(29-2)15-13-19)23-26-21-10-6-7-11-22(21)27(23)16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.58993  SlogP: 4.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048866  Sterimol/B1: 2.32038  Sterimol/B2: 3.93488  Sterimol/B3: 5.42618
  Sterimol/B4: 8.55087  Sterimol/L: 19.0167 
 
 Surface and Volume Properties
  Accessible surface: 666.722  Positive charged surface: 400.709  Negative charged surface: 266.013  Volume: 386
  Hydrophobic surface: 576.48  Hydrophilic surface: 90.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.