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CHEMBRIDGE-ZINC04907330

 MMsINC code: MMs00810601
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CCOCCN1CC(CC(C1)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H29NO2/c1-17-14-18(2)16-22(15-17)10-11-23-12-13-24-21-9-5-7-19-6-3-4-8-20(19)21/h3-9,17-18H,10-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.51136  SlogP: 4.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128184  Sterimol/B1: 2.11553  Sterimol/B2: 3.88576  Sterimol/B3: 5.38465
  Sterimol/B4: 8.04105  Sterimol/L: 16.7799 
 
 Surface and Volume Properties
  Accessible surface: 649.718  Positive charged surface: 474.006  Negative charged surface: 165.898  Volume: 351.125
  Hydrophobic surface: 604.356  Hydrophilic surface: 45.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00810602
CHEMBRIDGE-ZINC04907330