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ASINEX-ZINC02749995

 MMsINC code: MMs00277459
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H29N3O2/c1-3-30-25-7-5-4-6-23(25)24-18-20(8-13-26(24)30)19-28-14-16-29(17-15-28)27(31)21-9-11-22(32-2)12-10-21/h4-13,18H,3,14-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.64783  SlogP: 5.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116173  Sterimol/B1: 2.22007  Sterimol/B2: 6.31076  Sterimol/B3: 7.02032
  Sterimol/B4: 7.36599  Sterimol/L: 16.7472 
 
 Surface and Volume Properties
  Accessible surface: 734.953  Positive charged surface: 496.627  Negative charged surface: 226.371  Volume: 431.625
  Hydrophobic surface: 663.998  Hydrophilic surface: 70.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00277460
ASINEX-ZINC02749995