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MMsINC code: MMs01830189

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)Cc1ccccc1)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C23H27N3O/c1-17-8-9-20-21(14-17)24-18(2)23(20)22(27)16-26-12-10-25(11-13-26)15-19-6-4-3-5-7-19/h3-9,14,24H,10-13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.497 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -4.45513	SlogP: 2.63454	Reactive groups: 0

Topological Properties
Globularity: 0.0806412	Sterimol/B1: 2.37607	Sterimol/B2: 3.70264	Sterimol/B3: 4.99635
Sterimol/B4: 9.25102	Sterimol/L: 17.0183

Surface and Volume Properties
Accessible surface: 672.162	Positive charged surface: 450.726	Negative charged surface: 216.492	Volume: 381.25
Hydrophobic surface: 597.354	Hydrophilic surface: 74.808

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:

MMs01830188
IBS-ZINC02314159