MMsINC Database Search


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MMsINC code: MMs01923724

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/Nc1cc(ccc1)C(OC)=O)\CC

InChI:

InChI=1/C18H19N3O5/c1-4-9-21-16(23)14(15(22)20-18(21)25)13(5-2)19-12-8-6-7-11(10-12)17(24)26-3/h4,6-8,10,19H,1,5,9H2,2-3H3,(H,20,22,25)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2214 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.68065	SlogP: 1.8136	Reactive groups: 0

Topological Properties
Globularity: 0.0631464	Sterimol/B1: 2.34613	Sterimol/B2: 2.53386	Sterimol/B3: 5.64241
Sterimol/B4: 7.62792	Sterimol/L: 18.9439

Surface and Volume Properties
Accessible surface: 603.474	Positive charged surface: 396.089	Negative charged surface: 207.385	Volume: 329.125
Hydrophobic surface: 361.806	Hydrophilic surface: 241.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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.