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ASINEX-ZINC01822402

 MMsINC code: MMs00258681
Type: Neutral
Formula: C21H25NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CC#CCN(CC)CC
InChI:   InChI=1/C21H25NO/c1-3-22(4-2)17-11-12-18-23-21(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21H,3-4,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.74953  SlogP: 4.23331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117152  Sterimol/B1: 3.43845  Sterimol/B2: 4.72504  Sterimol/B3: 5.16006
  Sterimol/B4: 6.68451  Sterimol/L: 15.7531 
 
 Surface and Volume Properties
  Accessible surface: 635.538  Positive charged surface: 407.832  Negative charged surface: 227.706  Volume: 340.25
  Hydrophobic surface: 544.01  Hydrophilic surface: 91.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00258682
ASINEX-ZINC01822402