MMsINC Database Search


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MMsINC code: MMs00108522

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3647 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.2044	SlogP: 2.05627	Reactive groups: 0

Topological Properties
Globularity: 0.0706137	Sterimol/B1: 3.64318	Sterimol/B2: 3.80877	Sterimol/B3: 3.83056
Sterimol/B4: 6.35216	Sterimol/L: 17.576

Surface and Volume Properties
Accessible surface: 606.679	Positive charged surface: 416.336	Negative charged surface: 190.343	Volume: 332.625
Hydrophobic surface: 532.041	Hydrophilic surface: 74.638

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

search links for this molecule:

Parent related molecule:

MMs00108521
ASINEX-ZINC00285075