MMsINC Database Search


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MMsINC code: MMs00776231

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(-n2c(C)c(cc2C)CC2=NC(C)=C(C(OC)=O)C2=O)cc1

InChI:

InChI=1/C21H22N2O4/c1-12-10-15(11-18-20(24)19(13(2)22-18)21(25)27-5)14(3)23(12)16-6-8-17(26-4)9-7-16/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.384 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.16096	SlogP: 3.11591	Reactive groups: 1

Topological Properties
Globularity: 0.099116	Sterimol/B1: 2.54935	Sterimol/B2: 3.03422	Sterimol/B3: 5.53066
Sterimol/B4: 7.07696	Sterimol/L: 19.9386

Surface and Volume Properties
Accessible surface: 657.367	Positive charged surface: 472.033	Negative charged surface: 185.334	Volume: 357.5
Hydrophobic surface: 561.464	Hydrophilic surface: 95.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.