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PUBCHEM-ZINC01996357

 MMsINC code: MMs02839396
Type: Ionized
Formula: C20H29N2O+
SMILES:   O=C(N)C(Cc1c2c(ccc1)cccc2)(C(C)C)CC[NH+](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)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -4.64031  SlogP: 2.04457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373571  Sterimol/B1: 1.969  Sterimol/B2: 4.0034  Sterimol/B3: 5.7069
  Sterimol/B4: 9.22089  Sterimol/L: 12.4536 
 
 Surface and Volume Properties
  Accessible surface: 559.381  Positive charged surface: 398.525  Negative charged surface: 155.219  Volume: 345
  Hydrophobic surface: 412.754  Hydrophilic surface: 146.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02839395
PUBCHEM-ZINC01996357