MMsINC Database Search


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MMsINC code: MMs03709554

Type: Neutral
Formula: C₂₄H₂₈N₃O+

SMILES:

o1c(ccc1C)CNc1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H27N3O/c1-17-9-14-20(28-17)15-25-23-26-21-7-5-6-8-22(21)27(23)16-18-10-12-19(13-11-18)24(2,3)4/h5-14H,15-16H2,1-4H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7771 kcal/mol

Physical Properties
Molecular Weight: 374.508 g/mol	logS: -7.69274	SlogP: 5.84752	Reactive groups: 0

Topological Properties
Globularity: 0.112759	Sterimol/B1: 2.04082	Sterimol/B2: 3.29872	Sterimol/B3: 4.53741
Sterimol/B4: 12.5343	Sterimol/L: 14.8637

Surface and Volume Properties
Accessible surface: 692.939	Positive charged surface: 438.243	Negative charged surface: 254.695	Volume: 391.75
Hydrophobic surface: 573.953	Hydrophilic surface: 118.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.