MMsINC Database Search


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MMsINC code: MMs01513980

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.264 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.39656	SlogP: 3.58202	Reactive groups: 0

Topological Properties
Globularity: 0.0514076	Sterimol/B1: 2.09971	Sterimol/B2: 3.17241	Sterimol/B3: 4.84056
Sterimol/B4: 8.40171	Sterimol/L: 19.1782

Surface and Volume Properties
Accessible surface: 623.735	Positive charged surface: 397.678	Negative charged surface: 221.238	Volume: 331.25
Hydrophobic surface: 527.527	Hydrophilic surface: 96.208

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.