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PUBCHEM-ZINC05840749

 MMsINC code: MMs03410638
Type: Ionized
Formula: C20H28N3O+
SMILES:   O1C2=CC([NH+](CC)CC)C=CC2=Nc2c1cc(N(CC)CC)cc2
InChI:   InChI=1/C20H27N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-15H,5-8H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -4.69573  SlogP: 2.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779935  Sterimol/B1: 3.65176  Sterimol/B2: 4.0484  Sterimol/B3: 4.85416
  Sterimol/B4: 6.0026  Sterimol/L: 17.9135 
 
 Surface and Volume Properties
  Accessible surface: 616.567  Positive charged surface: 445.486  Negative charged surface: 171.081  Volume: 353.375
  Hydrophobic surface: 474.261  Hydrophilic surface: 142.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03410637
PUBCHEM-ZINC05840749