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MAYBRIDGE-ZINC01044341

 MMsINC code: MMs02155516
Type: Neutral
Formula: C20H25NO
SMILES:   OC1C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21(3)19(15(2)20(14)22)17-12-8-5-9-13-17/h4-15,18-20,22H,1-3H3/t14-,15-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.77761  SlogP: 4.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173064  Sterimol/B1: 3.30291  Sterimol/B2: 3.58629  Sterimol/B3: 3.79577
  Sterimol/B4: 6.72146  Sterimol/L: 14.1075 
 
 Surface and Volume Properties
  Accessible surface: 531.044  Positive charged surface: 347.81  Negative charged surface: 183.233  Volume: 314
  Hydrophobic surface: 459.28  Hydrophilic surface: 71.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02155517
MAYBRIDGE-ZINC01044341