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IBS-ZINC02118929

 MMsINC code: MMs01789616
Type: Neutral
Formula: C24H23N3O2
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1C
InChI:   InChI=1/C24H23N3O2/c1-15-7-2-3-9-17(15)22-23-19(18-10-4-5-11-20(18)26-23)13-21(27-22)24(28)25-14-16-8-6-12-29-16/h2-5,7,9-11,13,16,26H,6,8,12,14H2,1H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.12649  SlogP: 4.60032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470171  Sterimol/B1: 2.3326  Sterimol/B2: 5.28878  Sterimol/B3: 5.49362
  Sterimol/B4: 7.91372  Sterimol/L: 18.5523 
 
 Surface and Volume Properties
  Accessible surface: 675.771  Positive charged surface: 412.922  Negative charged surface: 248.547  Volume: 379.25
  Hydrophobic surface: 601.984  Hydrophilic surface: 73.787
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.