MMsINC Database Search


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MMsINC code: MMs02808215

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C17H20N2O4/c1-11(12-5-7-18-8-6-12)19-17(20)13-9-15(22-3)16(23-4)10-14(13)21-2/h5-11H,1-4H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.087 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.51912	SlogP: 2.6939	Reactive groups: 0

Topological Properties
Globularity: 0.0553914	Sterimol/B1: 2.13427	Sterimol/B2: 3.98136	Sterimol/B3: 5.21342
Sterimol/B4: 7.91954	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 581.458	Positive charged surface: 465.859	Negative charged surface: 115.599	Volume: 304.875
Hydrophobic surface: 495.701	Hydrophilic surface: 85.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.