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PUBCHEM-ZINC03737796

 MMsINC code: MMs03064874
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(C)c1cc(ccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C)C(C)C
InChI:   InChI=1/C22H26N2O/c1-13(2)15-6-7-17(20(12-15)25-4)21-22-16(9-10-23-21)18-11-14(3)5-8-19(18)24-22/h5-8,11-13,21,23-24H,9-10H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -5.52424  SlogP: 3.91269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10007  Sterimol/B1: 3.4017  Sterimol/B2: 3.61234  Sterimol/B3: 4.40528
  Sterimol/B4: 6.99026  Sterimol/L: 16.9153 
 
 Surface and Volume Properties
  Accessible surface: 634.94  Positive charged surface: 477.272  Negative charged surface: 152.207  Volume: 357.125
  Hydrophobic surface: 546.273  Hydrophilic surface: 88.667
 
 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:


MMs03064873
PUBCHEM-ZINC03737796