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MMsINC code: MMs03256730

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C(=O)c1c2n(Cc3ccccc3)c(C)c(c2ccc1)C)CC[NH+](C)C

InChI:

InChI=1/C22H26N2O2/c1-16-17(2)24(15-18-9-6-5-7-10-18)21-19(16)11-8-12-20(21)22(25)26-14-13-23(3)4/h5-12H,13-15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.642 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.06578	SlogP: 2.87414	Reactive groups: 0

Topological Properties
Globularity: 0.173859	Sterimol/B1: 3.14047	Sterimol/B2: 4.86879	Sterimol/B3: 5.75186
Sterimol/B4: 6.95164	Sterimol/L: 14.4823

Surface and Volume Properties
Accessible surface: 594.933	Positive charged surface: 427.104	Negative charged surface: 162.504	Volume: 371.375
Hydrophobic surface: 515.362	Hydrophilic surface: 79.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03256729
PUBCHEM-ZINC05394170