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NANOSIN-ZINC04661454

 MMsINC code: MMs02209108
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(cccc2)c(N)cc1C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H22N2/c20-16-8-18(21-17-4-2-1-3-15(16)17)19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H2,20,21)/p+1/t12-,13+,14-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.37381  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966659  Sterimol/B1: 3.65609  Sterimol/B2: 3.65672  Sterimol/B3: 3.71165
  Sterimol/B4: 5.75966  Sterimol/L: 14.3226 
 
 Surface and Volume Properties
  Accessible surface: 506.884  Positive charged surface: 371.125  Negative charged surface: 129.522  Volume: 290.625
  Hydrophobic surface: 436.402  Hydrophilic surface: 70.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02209109
NANOSIN-ZINC04661454