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MMsINC code: MMs00113257

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-14-4-6-15(7-5-14)19-17(22)13-20-8-10-21(11-9-20)18(23)16-3-2-12-24-16/h2-7,12H,8-11,13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.02 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.69367	SlogP: 1.98452	Reactive groups: 0

Topological Properties
Globularity: 0.0418493	Sterimol/B1: 2.85499	Sterimol/B2: 3.08354	Sterimol/B3: 4.01847
Sterimol/B4: 4.96812	Sterimol/L: 20.2128

Surface and Volume Properties
Accessible surface: 597.769	Positive charged surface: 397.47	Negative charged surface: 200.299	Volume: 318.5
Hydrophobic surface: 523.357	Hydrophilic surface: 74.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00113258
ASINEX-ZINC00299683