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CHEMBRIDGE-ZINC02825351

 MMsINC code: MMs00720917
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.279 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: 0.0821315  Sterimol/B1: 2.26784  Sterimol/B2: 4.05491  Sterimol/B3: 5.46849
  Sterimol/B4: 5.82542  Sterimol/L: 17.0097 
 
 Surface and Volume Properties
  Accessible surface: 627.01  Positive charged surface: 426.387  Negative charged surface: 200.623  Volume: 348.5
  Hydrophobic surface: 545.848  Hydrophilic surface: 81.162
 
 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


MMs00720918
CHEMBRIDGE-ZINC02825351