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PUBCHEM-ZINC01844037

 MMsINC code: MMs02822955
Type: Ionized
Formula: C18H20N+
SMILES:   [NH+]1(C2Cc3c(cc(cc3)C)-c3c2c(CC1)ccc3)C
InChI:   InChI=1/C18H19N/c1-12-6-7-14-11-17-18-13(8-9-19(17)2)4-3-5-15(18)16(14)10-12/h3-7,10,17H,8-9,11H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.365 g/mol  logS: -4.49998  SlogP: 2.42546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474411  Sterimol/B1: 2.71987  Sterimol/B2: 3.644  Sterimol/B3: 4.95872
  Sterimol/B4: 5.84976  Sterimol/L: 13.4584 
 
 Surface and Volume Properties
  Accessible surface: 478.096  Positive charged surface: 331.557  Negative charged surface: 137.718  Volume: 271.625
  Hydrophobic surface: 442.607  Hydrophilic surface: 35.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02822954
PUBCHEM-ZINC01844037