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PUBCHEM-ZINC01996357

 MMsINC code: MMs02839395
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(N)C(Cc1c2c(ccc1)cccc2)(C(C)C)CCN(C)C
InChI:   InChI=1/C20H28N2O/c1-15(2)20(19(21)23,12-13-22(3)4)14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15H,12-14H2,1-4H3,(H2,21,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -4.6647  SlogP: 3.46167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357217  Sterimol/B1: 1.969  Sterimol/B2: 4.11904  Sterimol/B3: 4.9603
  Sterimol/B4: 8.97058  Sterimol/L: 11.776 
 
 Surface and Volume Properties
  Accessible surface: 530.666  Positive charged surface: 370.981  Negative charged surface: 154.514  Volume: 332
  Hydrophobic surface: 441.541  Hydrophilic surface: 89.125
 
 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


MMs02839396
PUBCHEM-ZINC01996357