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IBS-ZINC06624586

 MMsINC code: MMs01958709
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C(C(=O)NCCCO)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C24H21N3O4/c1-14(23(29)26-10-4-12-28)31-15-7-8-20-19(13-15)17-9-11-25-21-16-5-2-3-6-18(16)24(30)27(20)22(17)21/h2-3,5-9,11,13-14,28H,4,10,12H2,1H3,(H,26,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.61161  SlogP: 3.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223002  Sterimol/B1: 2.16478  Sterimol/B2: 4.39845  Sterimol/B3: 5.46058
  Sterimol/B4: 6.39922  Sterimol/L: 23.0637 
 
 Surface and Volume Properties
  Accessible surface: 702.003  Positive charged surface: 432.69  Negative charged surface: 251.404  Volume: 385
  Hydrophobic surface: 526.945  Hydrophilic surface: 175.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.