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NCID-ZINC01668059

 MMsINC code: MMs02304171
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(N1CCCCC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.63731  SlogP: 3.91267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204725  Sterimol/B1: 2.80352  Sterimol/B2: 4.25605  Sterimol/B3: 4.8287
  Sterimol/B4: 5.83882  Sterimol/L: 14.1563 
 
 Surface and Volume Properties
  Accessible surface: 525.579  Positive charged surface: 337.625  Negative charged surface: 187.953  Volume: 313.75
  Hydrophobic surface: 488.886  Hydrophilic surface: 36.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02304172
NCID-ZINC01668059