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VITASM-ZINC04742905

 MMsINC code: MMs03964241
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)NCCCOC(C)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-16(2)30-13-7-12-25-22(28)15-27-23(18-9-3-4-10-19(18)24(27)29)20-14-26-21-11-6-5-8-17(20)21/h3-6,8-11,14,16,23,26H,7,12-13,15H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.77662  SlogP: 3.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639194  Sterimol/B1: 3.81596  Sterimol/B2: 4.6719  Sterimol/B3: 5.28783
  Sterimol/B4: 7.81343  Sterimol/L: 19.0347 
 
 Surface and Volume Properties
  Accessible surface: 735.675  Positive charged surface: 471.39  Negative charged surface: 261.416  Volume: 404.25
  Hydrophobic surface: 564.042  Hydrophilic surface: 171.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.