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NCID-ZINC01843031

 MMsINC code: MMs02371019
Type: Neutral
Formula: C21H27NO
SMILES:   OC(CNC1CCCCC1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-17-12-14-19(15-13-17)21(23,18-8-4-2-5-9-18)16-22-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22-23H,3,6-7,10-11,16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.6358  SlogP: 4.46472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119763  Sterimol/B1: 2.51201  Sterimol/B2: 3.11484  Sterimol/B3: 4.76023
  Sterimol/B4: 9.18709  Sterimol/L: 16.0072 
 
 Surface and Volume Properties
  Accessible surface: 592.689  Positive charged surface: 393.398  Negative charged surface: 199.29  Volume: 336.125
  Hydrophobic surface: 558.674  Hydrophilic surface: 34.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02371020
NCID-ZINC01843031