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MMsINC code: MMs02643625

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H23N3O2/c1-15-5-3-8-19(16(15)2)21-11-9-20(10-12-21)14-17-6-4-7-18(13-17)22(23)24/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.337 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.55154	SlogP: 3.80024	Reactive groups: 0

Topological Properties
Globularity: 0.0960534	Sterimol/B1: 3.36723	Sterimol/B2: 3.50052	Sterimol/B3: 5.12081
Sterimol/B4: 5.43347	Sterimol/L: 17.3688

Surface and Volume Properties
Accessible surface: 585.799	Positive charged surface: 353.862	Negative charged surface: 231.938	Volume: 323.25
Hydrophobic surface: 487.881	Hydrophilic surface: 97.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02643626
PUBCHEM-ZINC00237472