MMsINC Database Search


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MMsINC code: MMs01132263

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1c2c(cncc2)c(cc1)CNC(=O)C

InChI:

InChI=1/C20H20N2O3/c1-13(23)22-11-15-4-6-16(17-8-9-21-12-18(15)17)14-5-7-19(24-2)20(10-14)25-3/h4-10,12H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.327 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.68525	SlogP: 3.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0751416	Sterimol/B1: 2.37236	Sterimol/B2: 4.44115	Sterimol/B3: 5.63809
Sterimol/B4: 5.84491	Sterimol/L: 17.9611

Surface and Volume Properties
Accessible surface: 599.352	Positive charged surface: 433.029	Negative charged surface: 154.744	Volume: 329.875
Hydrophobic surface: 508.334	Hydrophilic surface: 91.018

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.