MMsINC Database Search


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MMsINC code: MMs00859917

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.985 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.73065	SlogP: 4.5624	Reactive groups: 0

Topological Properties
Globularity: 0.110742	Sterimol/B1: 3.89602	Sterimol/B2: 4.24724	Sterimol/B3: 4.92544
Sterimol/B4: 8.21408	Sterimol/L: 18.0088

Surface and Volume Properties
Accessible surface: 659.468	Positive charged surface: 479.461	Negative charged surface: 176.735	Volume: 356.875
Hydrophobic surface: 537.035	Hydrophilic surface: 122.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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.