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PUBCHEM-ZINC05761246

 MMsINC code: MMs03374488
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(N)C(C(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H28N2O/c1-15(2)20(19(21)23,13-8-14-22(3)4)18-12-7-10-16-9-5-6-11-17(16)18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,21,23)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -4.98455  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308948  Sterimol/B1: 2.59428  Sterimol/B2: 3.54894  Sterimol/B3: 6.14008
  Sterimol/B4: 8.37436  Sterimol/L: 13.2881 
 
 Surface and Volume Properties
  Accessible surface: 549.183  Positive charged surface: 400.267  Negative charged surface: 142.971  Volume: 328.375
  Hydrophobic surface: 456.737  Hydrophilic surface: 92.446
 
 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


MMs03374489
PUBCHEM-ZINC05761246