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ASINEX-ZINC05019690

 MMsINC code: MMs00437861
Type: Neutral
Formula: C21H27NO3
SMILES:   O1CCCC1CNCc1cccc(OCC)c1OCc1ccccc1
InChI:   InChI=1/C21H27NO3/c1-2-23-20-12-6-10-18(14-22-15-19-11-7-13-24-19)21(20)25-16-17-8-4-3-5-9-17/h3-6,8-10,12,19,22H,2,7,11,13-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.01627  SlogP: 4.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126241  Sterimol/B1: 2.82993  Sterimol/B2: 5.28613  Sterimol/B3: 6.50717
  Sterimol/B4: 6.67742  Sterimol/L: 16.331 
 
 Surface and Volume Properties
  Accessible surface: 643.104  Positive charged surface: 454.337  Negative charged surface: 188.767  Volume: 356.375
  Hydrophobic surface: 586.686  Hydrophilic surface: 56.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00437862
ASINEX-ZINC05019690