MMsINC Database Search


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MMsINC code: MMs00139653

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0999 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.12964	SlogP: 4.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0782854	Sterimol/B1: 2.51603	Sterimol/B2: 2.96389	Sterimol/B3: 4.71153
Sterimol/B4: 9.12422	Sterimol/L: 18.318

Surface and Volume Properties
Accessible surface: 620.964	Positive charged surface: 401.672	Negative charged surface: 213.041	Volume: 329.25
Hydrophobic surface: 518	Hydrophilic surface: 102.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.