MMsINC Database Search


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MMsINC code: MMs02855124

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1cc2c(n(c(C)c2C[NH+](C)C)-c2ccccc2C)cc1

InChI:

InChI=1/C20H24N2O/c1-14-8-6-7-9-19(14)22-15(2)18(13-21(3)4)17-12-16(23-5)10-11-20(17)22/h6-12H,13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.733 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.76395	SlogP: 3.16684	Reactive groups: 0

Topological Properties
Globularity: 0.159999	Sterimol/B1: 2.37836	Sterimol/B2: 5.59586	Sterimol/B3: 5.92624
Sterimol/B4: 6.82317	Sterimol/L: 14.4422

Surface and Volume Properties
Accessible surface: 573.439	Positive charged surface: 429.759	Negative charged surface: 140.683	Volume: 336.625
Hydrophobic surface: 510.87	Hydrophilic surface: 62.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02855123
PUBCHEM-ZINC02019496