MMsINC Database Search


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MMsINC code: MMs02651002

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

Oc1ccc2c(n(c(C)c2C#N)-c2ccccc2)c1C[NH+](CC)CC

InChI:

InChI=1/C21H23N3O/c1-4-23(5-2)14-19-20(25)12-11-17-18(13-22)15(3)24(21(17)19)16-9-7-6-8-10-16/h6-12,25H,4-5,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3259 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.1965	SlogP: 3.2073	Reactive groups: 0

Topological Properties
Globularity: 0.198226	Sterimol/B1: 2.54199	Sterimol/B2: 5.0322	Sterimol/B3: 6.00179
Sterimol/B4: 7.57199	Sterimol/L: 13.0932

Surface and Volume Properties
Accessible surface: 593.756	Positive charged surface: 378.532	Negative charged surface: 210.084	Volume: 351.375
Hydrophobic surface: 443.107	Hydrophilic surface: 150.649

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:

MMs02651001
PUBCHEM-ZINC00292365