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CHEMBRIDGE-ZINC01225617

 MMsINC code: MMs00690495
Type: Neutral
Formula: C21H27NO
SMILES:   OC1CCCCC1CN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H27NO/c23-21-14-8-7-13-20(21)17-22(15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.16739  SlogP: 4.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28741  Sterimol/B1: 3.28028  Sterimol/B2: 3.54743  Sterimol/B3: 5.28548
  Sterimol/B4: 6.7051  Sterimol/L: 13.5989 
 
 Surface and Volume Properties
  Accessible surface: 547.358  Positive charged surface: 389.918  Negative charged surface: 157.44  Volume: 334.375
  Hydrophobic surface: 498.866  Hydrophilic surface: 48.492
 
 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


MMs00690496
CHEMBRIDGE-ZINC01225617