MMsINC Database Search


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MMsINC code: MMs01554462

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(Cc1ccccc1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1196 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.94135	SlogP: 2.79872	Reactive groups: 0

Topological Properties
Globularity: 0.0823569	Sterimol/B1: 2.12548	Sterimol/B2: 4.45934	Sterimol/B3: 6.08504
Sterimol/B4: 6.19874	Sterimol/L: 17.189

Surface and Volume Properties
Accessible surface: 623.335	Positive charged surface: 367.214	Negative charged surface: 256.121	Volume: 348.125
Hydrophobic surface: 487.44	Hydrophilic surface: 135.895

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.