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IBS-ZINC02347011

 MMsINC code: MMs01839155
Type: Neutral
Formula: C24H25N3O4
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N3O4/c28-12-11-26-7-9-27(10-8-26)15-19-21(29)6-5-18-23(30)22(31-24(18)19)13-16-14-25-20-4-2-1-3-17(16)20/h1-6,13-14,25,28-29H,7-12,15H2/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.19208  SlogP: 2.866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122293  Sterimol/B1: 3.4548  Sterimol/B2: 4.12046  Sterimol/B3: 6.22759
  Sterimol/B4: 7.40414  Sterimol/L: 15.2389 
 
 Surface and Volume Properties
  Accessible surface: 685.429  Positive charged surface: 455.035  Negative charged surface: 224.551  Volume: 395.875
  Hydrophobic surface: 505.895  Hydrophilic surface: 179.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01839156
IBS-ZINC02347011