MMsINC Database Search


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MMsINC code: MMs01647402

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1N(Cc2c(C1)cccc2)C(=O)C

InChI:

InChI=1/C20H20N2O4/c1-13(23)22-11-16-5-3-2-4-15(16)9-17(22)20(24)21-10-14-6-7-18-19(8-14)26-12-25-18/h2-8,17H,9-12H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.08 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.51182	SlogP: 2.53767	Reactive groups: 0

Topological Properties
Globularity: 0.0698441	Sterimol/B1: 2.29332	Sterimol/B2: 3.28946	Sterimol/B3: 4.51714
Sterimol/B4: 7.89844	Sterimol/L: 18.1757

Surface and Volume Properties
Accessible surface: 604.788	Positive charged surface: 396.73	Negative charged surface: 208.058	Volume: 329.875
Hydrophobic surface: 487.841	Hydrophilic surface: 116.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.