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PUBCHEM-ZINC03737554

 MMsINC code: MMs03064712
Type: Ionized
Formula: C22H27N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1cc(cc(c1)C)C(C)(C)C
InChI:   InChI=1/C22H26N2/c1-14-11-15(13-16(12-14)22(2,3)4)20-21-18(9-10-23-20)17-7-5-6-8-19(17)24-21/h5-8,11-13,20,23-24H,9-10H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.472 g/mol  logS: -5.98908  SlogP: 4.07819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1644  Sterimol/B1: 2.15541  Sterimol/B2: 3.2154  Sterimol/B3: 7.31738
  Sterimol/B4: 7.41535  Sterimol/L: 16.4132 
 
 Surface and Volume Properties
  Accessible surface: 605.408  Positive charged surface: 428.863  Negative charged surface: 170.898  Volume: 345.5
  Hydrophobic surface: 509.073  Hydrophilic surface: 96.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064711
PUBCHEM-ZINC03737554