MMsINC Database Search


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MMsINC code: MMs02856878

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1Cc1ccccc1)COCCO

InChI:

InChI=1/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6609 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.79162	SlogP: 0.63117	Reactive groups: 0

Topological Properties
Globularity: 0.190214	Sterimol/B1: 2.52289	Sterimol/B2: 3.19001	Sterimol/B3: 4.20618
Sterimol/B4: 6.88364	Sterimol/L: 12.1972

Surface and Volume Properties
Accessible surface: 499.644	Positive charged surface: 335.173	Negative charged surface: 164.472	Volume: 256.875
Hydrophobic surface: 325.111	Hydrophilic surface: 174.533

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.