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IBS-ZINC02338297

 MMsINC code: MMs01836517
Type: Neutral
Formula: C23H22N2O3
SMILES:   O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O3/c26-20-9-8-17-22(27)21(12-15-13-24-19-7-3-2-6-16(15)19)28-23(17)18(20)14-25-10-4-1-5-11-25/h2-3,6-9,12-13,24,26H,1,4-5,10-11,14H2/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.10204  SlogP: 4.742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058542  Sterimol/B1: 3.17844  Sterimol/B2: 4.16588  Sterimol/B3: 5.58435
  Sterimol/B4: 6.65654  Sterimol/L: 15.8673 
 
 Surface and Volume Properties
  Accessible surface: 623.416  Positive charged surface: 384.229  Negative charged surface: 233.343  Volume: 360.125
  Hydrophobic surface: 502.498  Hydrophilic surface: 120.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01836518
IBS-ZINC02338297