MMsINC Database Search


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MMsINC code: MMs01035500

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1cccc1-c1n(CC(=O)Nc2cccc(C)c2C)c(cc1)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-13-6-4-7-15(14(13)2)21-19(23)12-22-16(18-8-5-11-26-18)9-10-17(22)20(24)25-3/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5411 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.85021	SlogP: 4.05664	Reactive groups: 0

Topological Properties
Globularity: 0.137214	Sterimol/B1: 3.95739	Sterimol/B2: 4.50377	Sterimol/B3: 6.19075
Sterimol/B4: 7.13313	Sterimol/L: 14.4773

Surface and Volume Properties
Accessible surface: 612.116	Positive charged surface: 366.582	Negative charged surface: 245.533	Volume: 338.25
Hydrophobic surface: 552.165	Hydrophilic surface: 59.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.