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PUBCHEM-ZINC05845201

 MMsINC code: MMs03413158
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(N)C(C(C)C)(CCN(CC)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H28N2O/c1-5-22(4)14-13-20(15(2)3,19(21)23)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3,(H2,21,23)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -5.10999  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28054  Sterimol/B1: 4.72998  Sterimol/B2: 4.79408  Sterimol/B3: 5.04534
  Sterimol/B4: 5.99429  Sterimol/L: 13.6091 
 
 Surface and Volume Properties
  Accessible surface: 545.256  Positive charged surface: 381.505  Negative charged surface: 158.386  Volume: 324.75
  Hydrophobic surface: 429.109  Hydrophilic surface: 116.147
 
 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


MMs03413159
PUBCHEM-ZINC05845201