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MMsINC code: MMs03963913

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C1CC(CC(NCCc2[nH+]c[nH]c2)=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O/c1-13-2-4-14(5-3-13)15-8-17(10-18(22)9-15)20-7-6-16-11-19-12-21-16/h2-5,10-12,15,20H,6-9H2,1H3,(H,19,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8488 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -2.91285	SlogP: 2.29989	Reactive groups: 1

Topological Properties
Globularity: 0.0524789	Sterimol/B1: 2.57104	Sterimol/B2: 3.50957	Sterimol/B3: 3.98607
Sterimol/B4: 7.37269	Sterimol/L: 18.9831

Surface and Volume Properties
Accessible surface: 597.929	Positive charged surface: 442.814	Negative charged surface: 155.115	Volume: 308.25
Hydrophobic surface: 421.585	Hydrophilic surface: 176.344

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

MMs03963912
VITASM-ZINC04741479