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MMsINC code: MMs03027933

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

Oc1cc(ccc1)C1(C[NH+](C1)CCc1ccc(N)cc1)CCC

InChI:

InChI=1/C20H26N2O/c1-2-11-20(17-4-3-5-19(23)13-17)14-22(15-20)12-10-16-6-8-18(21)9-7-16/h3-9,13,23H,2,10-12,14-15,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1192 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.73732	SlogP: 2.15347	Reactive groups: 0

Topological Properties
Globularity: 0.0928307	Sterimol/B1: 2.33631	Sterimol/B2: 3.05065	Sterimol/B3: 4.91726
Sterimol/B4: 8.73954	Sterimol/L: 16.2215

Surface and Volume Properties
Accessible surface: 618.314	Positive charged surface: 394.623	Negative charged surface: 180.02	Volume: 338.875
Hydrophobic surface: 465.881	Hydrophilic surface: 152.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03027932
PUBCHEM-ZINC03631945