MMsINC Database Search


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MMsINC code: MMs01873942

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C20H20N2O4/c1-12-15-5-7-17(23)13(2)19(15)26-20(25)16(12)6-8-18(24)22-11-14-4-3-9-21-10-14/h3-5,7,9-10,23H,6,8,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8132 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.35568	SlogP: 3.15112	Reactive groups: 0

Topological Properties
Globularity: 0.0600599	Sterimol/B1: 2.08984	Sterimol/B2: 3.78234	Sterimol/B3: 4.34535
Sterimol/B4: 7.02998	Sterimol/L: 19.2116

Surface and Volume Properties
Accessible surface: 622.121	Positive charged surface: 404.573	Negative charged surface: 217.548	Volume: 334
Hydrophobic surface: 464.935	Hydrophilic surface: 157.186

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.