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MMsINC code: MMs03214328

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

OCC(C=C)C1CC2[NH+](CC1)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13-,14+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5407 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -2.85096	SlogP: 1.94997	Reactive groups: 0

Topological Properties
Globularity: 0.0830031	Sterimol/B1: 2.39473	Sterimol/B2: 2.55653	Sterimol/B3: 4.82071
Sterimol/B4: 7.82432	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 536.054	Positive charged surface: 382.467	Negative charged surface: 148.733	Volume: 313
Hydrophobic surface: 437.504	Hydrophilic surface: 98.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03214327
PUBCHEM-ZINC05157996