MMsINC Database Search


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MMsINC code: MMs02307433

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CNCc2ccccc2)cc1)CC(C)C

InChI:

InChI=1/C20H24N2O3/c1-15(2)14-25-20(24)17-8-10-18(11-9-17)22-19(23)13-21-12-16-6-4-3-5-7-16/h3-11,15,21H,12-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9789 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.23429	SlogP: 3.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0253568	Sterimol/B1: 2.98892	Sterimol/B2: 3.39195	Sterimol/B3: 4.1364
Sterimol/B4: 5.12024	Sterimol/L: 22.1489

Surface and Volume Properties
Accessible surface: 667.331	Positive charged surface: 431.704	Negative charged surface: 235.627	Volume: 346.75
Hydrophobic surface: 521.905	Hydrophilic surface: 145.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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.