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ASINEX-ZINC04685538

 MMsINC code: MMs00359807
Type: Neutral
Formula: C24H27NO2
SMILES:   O(C)c1c(C)c(OC)ccc1CNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27NO2/c1-18-23(26-2)15-14-21(24(18)27-3)17-25-22(20-12-8-5-9-13-20)16-19-10-6-4-7-11-19/h4-15,22,25H,16-17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.485 g/mol  logS: -4.98388  SlogP: 5.44769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124052  Sterimol/B1: 3.68949  Sterimol/B2: 4.12162  Sterimol/B3: 5.70986
  Sterimol/B4: 7.6468  Sterimol/L: 15.1543 
 
 Surface and Volume Properties
  Accessible surface: 634.287  Positive charged surface: 441.088  Negative charged surface: 193.199  Volume: 384.25
  Hydrophobic surface: 622.984  Hydrophilic surface: 11.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00359808
ASINEX-ZINC04685538