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IBS-ZINC02113506

 MMsINC code: MMs01788157
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1OC
InChI:   InChI=1/C24H23N3O3/c1-29-21-11-5-3-9-17(21)22-23-18(16-8-2-4-10-19(16)26-23)13-20(27-22)24(28)25-14-15-7-6-12-30-15/h2-5,8-11,13,15,26H,6-7,12,14H2,1H3,(H,25,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.70295  SlogP: 4.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622966  Sterimol/B1: 2.2075  Sterimol/B2: 4.2207  Sterimol/B3: 6.10978
  Sterimol/B4: 8.85151  Sterimol/L: 18.5849 
 
 Surface and Volume Properties
  Accessible surface: 690.753  Positive charged surface: 456.318  Negative charged surface: 218.767  Volume: 387.5
  Hydrophobic surface: 611.468  Hydrophilic surface: 79.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.