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MMsINC code: MMs03460371

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(NCCCCCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C22H27N3O/c1-25(2)15-8-4-3-7-14-23-22(26)19-12-9-11-18-16-17-10-5-6-13-20(17)24-21(18)19/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6229 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.64681	SlogP: 2.8227	Reactive groups: 0

Topological Properties
Globularity: 0.0345013	Sterimol/B1: 2.30989	Sterimol/B2: 5.00151	Sterimol/B3: 5.06176
Sterimol/B4: 7.10365	Sterimol/L: 19.4305

Surface and Volume Properties
Accessible surface: 681.696	Positive charged surface: 496.117	Negative charged surface: 175.746	Volume: 372.375
Hydrophobic surface: 572.523	Hydrophilic surface: 109.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03460370
PUBCHEM-ZINC05957556