MMsINC Database Search


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MMsINC code: MMs01846050

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1/C(/Nc1ccc(cc1)C(OCC)=O)=C/C

InChI:

InChI=1/C18H21N3O5/c1-5-13(14-15(22)20(3)18(25)21(4)16(14)23)19-12-9-7-11(8-10-12)17(24)26-6-2/h5,7-10,14,19H,6H2,1-4H3/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7319 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.95076	SlogP: 1.8456	Reactive groups: 0

Topological Properties
Globularity: 0.102192	Sterimol/B1: 3.98151	Sterimol/B2: 4.34724	Sterimol/B3: 4.72407
Sterimol/B4: 5.42864	Sterimol/L: 17.9597

Surface and Volume Properties
Accessible surface: 621.742	Positive charged surface: 424.373	Negative charged surface: 197.369	Volume: 333.25
Hydrophobic surface: 462.312	Hydrophilic surface: 159.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.