MMsINC Database Search


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MMsINC code: MMs01980800

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)C=C1Nc1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C21H20N2O4/c1-14(2)27-21(26)16-9-6-10-17(11-16)22-18-12-19(24)23(20(18)25)13-15-7-4-3-5-8-15/h3-12,14,22H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5362 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.15949	SlogP: 3.383	Reactive groups: 1

Topological Properties
Globularity: 0.0578826	Sterimol/B1: 2.70794	Sterimol/B2: 2.95421	Sterimol/B3: 5.02055
Sterimol/B4: 6.81629	Sterimol/L: 18.3912

Surface and Volume Properties
Accessible surface: 650.777	Positive charged surface: 380.423	Negative charged surface: 270.354	Volume: 350.125
Hydrophobic surface: 481.242	Hydrophilic surface: 169.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.