MMsINC Database Search


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MMsINC code: MMs00108190

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(NC(C)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O/c1-15(2)21-20(23)18-9-7-16(8-10-18)13-22-12-11-17-5-3-4-6-19(17)14-22/h3-10,15H,11-14H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1192 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.98426	SlogP: 2.49877	Reactive groups: 0

Topological Properties
Globularity: 0.0545635	Sterimol/B1: 3.45551	Sterimol/B2: 4.18067	Sterimol/B3: 4.63249
Sterimol/B4: 5.84277	Sterimol/L: 17.5539

Surface and Volume Properties
Accessible surface: 609.672	Positive charged surface: 412.157	Negative charged surface: 197.514	Volume: 332.75
Hydrophobic surface: 511.176	Hydrophilic surface: 98.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00108189
ASINEX-ZINC00283939