MMsINC Database Search


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MMsINC code: MMs00113258

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0287 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.66928	SlogP: 0.56742	Reactive groups: 0

Topological Properties
Globularity: 0.0393033	Sterimol/B1: 2.84878	Sterimol/B2: 3.53854	Sterimol/B3: 3.81881
Sterimol/B4: 4.45423	Sterimol/L: 20.8369

Surface and Volume Properties
Accessible surface: 612.832	Positive charged surface: 400.045	Negative charged surface: 212.787	Volume: 324.875
Hydrophobic surface: 514.088	Hydrophilic surface: 98.744

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

MMs00113257
ASINEX-ZINC00299683