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IBS-ZINC02236792

 MMsINC code: MMs01811992
Type: Neutral
Formula: C23H28N2O3
SMILES:   O\1c2c(ccc(O)c2CN(CC(C)C)CC(C)C)C(=O)/C/1=C/c1cccnc1
InChI:   InChI=1/C23H28N2O3/c1-15(2)12-25(13-16(3)4)14-19-20(26)8-7-18-22(27)21(28-23(18)19)10-17-6-5-9-24-11-17/h5-11,15-16,26H,12-14H2,1-4H3/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.26135  SlogP: 4.7838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101366  Sterimol/B1: 2.51985  Sterimol/B2: 3.96607  Sterimol/B3: 5.82726
  Sterimol/B4: 6.89275  Sterimol/L: 18.2093 
 
 Surface and Volume Properties
  Accessible surface: 640.09  Positive charged surface: 459.133  Negative charged surface: 180.957  Volume: 386.125
  Hydrophobic surface: 492.074  Hydrophilic surface: 148.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01811993
IBS-ZINC02236792