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MMsINC code: MMs01958411

Type: Ionized
Formula: C₂₃H₂₂N₃O₂+

SMILES:

Oc1ccc2n3c4c(nccc4c2c1C[NH+](CC)CC)-c1c(cccc1)C3=O

InChI:

InChI=1/C23H21N3O2/c1-3-25(4-2)13-17-19(27)10-9-18-20(17)16-11-12-24-21-14-7-5-6-8-15(14)23(28)26(18)22(16)21/h5-12,27H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6728 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -5.20175	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0936157	Sterimol/B1: 2.5874	Sterimol/B2: 2.67912	Sterimol/B3: 5.59182
Sterimol/B4: 8.77903	Sterimol/L: 15.7131

Surface and Volume Properties
Accessible surface: 598.358	Positive charged surface: 377.687	Negative charged surface: 208.279	Volume: 364.125
Hydrophobic surface: 459.286	Hydrophilic surface: 139.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01958410
IBS-ZINC06624355