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CHEMBRIDGE-ZINC02845378

 MMsINC code: MMs00725561
Type: Neutral
Formula: C21H27NO
SMILES:   O(CCCNC1CCCC1)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C21H27NO/c1-2-7-18(8-3-1)17-19-11-13-21(14-12-19)23-16-6-15-22-20-9-4-5-10-20/h1-3,7-8,11-14,20,22H,4-6,9-10,15-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.47627  SlogP: 4.57847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376865  Sterimol/B1: 2.79448  Sterimol/B2: 2.84639  Sterimol/B3: 4.7896
  Sterimol/B4: 6.58345  Sterimol/L: 19.7824 
 
 Surface and Volume Properties
  Accessible surface: 645.391  Positive charged surface: 447.836  Negative charged surface: 197.555  Volume: 339.125
  Hydrophobic surface: 624.541  Hydrophilic surface: 20.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725562
CHEMBRIDGE-ZINC02845378