MMsINC Database Search


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MMsINC code: MMs02064536

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H20N2O4/c1-25-15-5-6-16(17(11-15)26-2)20(24)21-14-8-12-4-3-7-22-18(23)10-13(9-14)19(12)22/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.499 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.12124	SlogP: 2.79134	Reactive groups: 0

Topological Properties
Globularity: 0.0282434	Sterimol/B1: 2.99755	Sterimol/B2: 3.24741	Sterimol/B3: 3.92512
Sterimol/B4: 7.44806	Sterimol/L: 18.3035

Surface and Volume Properties
Accessible surface: 604.336	Positive charged surface: 453.102	Negative charged surface: 151.234	Volume: 326.5
Hydrophobic surface: 507.605	Hydrophilic surface: 96.731

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.