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PUBCHEM-ZINC02018691

 MMsINC code: MMs02854302
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCN(C)C)C1c2c(CCCc3c1cccc3)cccc2
InChI:   InChI=1/C20H25NO/c1-21(2)14-15-22-20-18-12-5-3-8-16(18)10-7-11-17-9-4-6-13-19(17)20/h3-6,8-9,12-13,20H,7,10-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.52789  SlogP: 3.93834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141401  Sterimol/B1: 2.57783  Sterimol/B2: 4.94354  Sterimol/B3: 6.14808
  Sterimol/B4: 6.41072  Sterimol/L: 13.0101 
 
 Surface and Volume Properties
  Accessible surface: 546.678  Positive charged surface: 398.802  Negative charged surface: 147.876  Volume: 318.375
  Hydrophobic surface: 545.798  Hydrophilic surface: 0.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02854303
PUBCHEM-ZINC02018691