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IBS-ZINC06624415

 MMsINC code: MMs01958485
Type: Neutral
Formula: C24H19N3O3
SMILES:   O(C(C(=O)NC1CC1)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C24H19N3O3/c1-13(23(28)26-14-6-7-14)30-15-8-9-20-19(12-15)17-10-11-25-21-16-4-2-3-5-18(16)24(29)27(20)22(17)21/h2-5,8-14H,6-7H2,1H3,(H,26,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -6.16476  SlogP: 3.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235706  Sterimol/B1: 2.16851  Sterimol/B2: 4.24088  Sterimol/B3: 5.61863
  Sterimol/B4: 6.5436  Sterimol/L: 21.1137 
 
 Surface and Volume Properties
  Accessible surface: 656.405  Positive charged surface: 379.558  Negative charged surface: 261.396  Volume: 373.625
  Hydrophobic surface: 494.797  Hydrophilic surface: 161.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.