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IFLAB-ZINC04263204

 MMsINC code: MMs02031685
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc2CCCc2cc1
InChI:   InChI=1/C20H25NO2/c1-15(16-6-3-2-4-7-16)21-13-19(22)14-23-20-11-10-17-8-5-9-18(17)12-20/h2-4,6-7,10-12,15,19,21-22H,5,8-9,13-14H2,1H3/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.45579  SlogP: 3.36124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400702  Sterimol/B1: 2.28005  Sterimol/B2: 2.44901  Sterimol/B3: 5.33366
  Sterimol/B4: 5.91978  Sterimol/L: 20.1579 
 
 Surface and Volume Properties
  Accessible surface: 628.964  Positive charged surface: 418.822  Negative charged surface: 210.142  Volume: 327.25
  Hydrophobic surface: 550.155  Hydrophilic surface: 78.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02031686
IFLAB-ZINC04263204