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ASINEX-ZINC04981600

 MMsINC code: MMs00421326
Type: Neutral
Formula: C28H29NO3
SMILES:   O(C(=O)c1ccccc1)C1C2N(C(CC1c1ccccc1OC)CC2)Cc1ccccc1
InChI:   InChI=1/C28H29NO3/c1-31-26-15-9-8-14-23(26)24-18-22-16-17-25(29(22)19-20-10-4-2-5-11-20)27(24)32-28(30)21-12-6-3-7-13-21/h2-15,22,24-25,27H,16-19H2,1H3/t22-,24-,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=427.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -6.0897  SlogP: 5.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17855  Sterimol/B1: 2.32968  Sterimol/B2: 4.80243  Sterimol/B3: 6.88473
  Sterimol/B4: 8.75423  Sterimol/L: 15.9685 
 
 Surface and Volume Properties
  Accessible surface: 680.955  Positive charged surface: 432.292  Negative charged surface: 248.663  Volume: 420
  Hydrophobic surface: 646.841  Hydrophilic surface: 34.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00421327
ASINEX-ZINC04981600