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CHEMBRIDGE-ZINC02825350

 MMsINC code: MMs00720915
Type: Neutral
Formula: C21H29NO
SMILES:   O(CCNC(CC)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.20521  SlogP: 4.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733665  Sterimol/B1: 2.54556  Sterimol/B2: 3.05397  Sterimol/B3: 5.48837
  Sterimol/B4: 6.69387  Sterimol/L: 17.2667 
 
 Surface and Volume Properties
  Accessible surface: 623.306  Positive charged surface: 425.663  Negative charged surface: 197.642  Volume: 346.25
  Hydrophobic surface: 537.773  Hydrophilic surface: 85.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00720916
CHEMBRIDGE-ZINC02825350