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MMsINC code: MMs03213414

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

Oc1cc2CC(CC[NH+](C)C)=C(c2cc1)C(C)c1ncccc1

InChI:

InChI=1/C20H24N2O/c1-14(19-6-4-5-10-21-19)20-15(9-11-22(2)3)12-16-13-17(23)7-8-18(16)20/h4-8,10,13-14,23H,9,11-12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1226 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -2.70015	SlogP: 2.43517	Reactive groups: 0

Topological Properties
Globularity: 0.144138	Sterimol/B1: 1.969	Sterimol/B2: 4.49938	Sterimol/B3: 6.70484
Sterimol/B4: 7.55252	Sterimol/L: 14.1608

Surface and Volume Properties
Accessible surface: 587.128	Positive charged surface: 447.138	Negative charged surface: 139.99	Volume: 333.375
Hydrophobic surface: 458.129	Hydrophilic surface: 128.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03213413
PUBCHEM-ZINC05141757