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PUBCHEM-ZINC03738315

 MMsINC code: MMs03065272
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(CC(C)C)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-14(2)13-25-17-6-4-5-16(12-17)21-22-18(9-10-23-21)19-11-15(3)7-8-20(19)24-22/h4-8,11-12,14,21,23-24H,9-10,13H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -4.75063  SlogP: 3.81549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604154  Sterimol/B1: 3.42239  Sterimol/B2: 3.97121  Sterimol/B3: 4.86442
  Sterimol/B4: 7.58172  Sterimol/L: 19.523 
 
 Surface and Volume Properties
  Accessible surface: 645.734  Positive charged surface: 462.959  Negative charged surface: 177.774  Volume: 356.75
  Hydrophobic surface: 549.927  Hydrophilic surface: 95.807
 
 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:


MMs03065271
PUBCHEM-ZINC03738315