MMsINC Database Search


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MMsINC code: MMs01310806

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H24N2O3/c1-14(2)17-7-5-6-8-18(17)21-19(23)13-25-20(24)15-9-11-16(12-10-15)22(3)4/h5-12,14H,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.471 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.88136	SlogP: 3.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0218507	Sterimol/B1: 2.49246	Sterimol/B2: 2.87665	Sterimol/B3: 4.62899
Sterimol/B4: 7.03616	Sterimol/L: 19.2486

Surface and Volume Properties
Accessible surface: 647.595	Positive charged surface: 442.789	Negative charged surface: 204.806	Volume: 344.125
Hydrophobic surface: 534.141	Hydrophilic surface: 113.454

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.