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MMsINC code: MMs02275994

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

OCCC/1CC2[NH+](C\C\1=C/C)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/p+1/b13-2+/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3216 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -2.80117	SlogP: 2.09407	Reactive groups: 0

Topological Properties
Globularity: 0.0660308	Sterimol/B1: 2.49575	Sterimol/B2: 2.56011	Sterimol/B3: 4.48719
Sterimol/B4: 8.33918	Sterimol/L: 15.1804

Surface and Volume Properties
Accessible surface: 552.342	Positive charged surface: 398.115	Negative charged surface: 148.934	Volume: 313.625
Hydrophobic surface: 450.596	Hydrophilic surface: 101.746

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

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:

MMs02275993
NCID-ZINC01630883