MMsINC Database Search


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MMsINC code: MMs01502385

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1c(nc(C(OC(C(=O)N(C)c2ccccc2)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-14-18(22-19(26-14)16-10-6-4-7-11-16)21(25)27-15(2)20(24)23(3)17-12-8-5-9-13-17/h4-13,15H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.069 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.95076	SlogP: 3.85832	Reactive groups: 0

Topological Properties
Globularity: 0.0494244	Sterimol/B1: 1.97825	Sterimol/B2: 3.11363	Sterimol/B3: 4.82363
Sterimol/B4: 9.35417	Sterimol/L: 18.2157

Surface and Volume Properties
Accessible surface: 663.525	Positive charged surface: 388.141	Negative charged surface: 275.384	Volume: 352.375
Hydrophobic surface: 565.357	Hydrophilic surface: 98.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.