MMsINC Database Search


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MMsINC code: MMs01283320

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)NCC(C)C)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1148 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.25261	SlogP: 3.034	Reactive groups: 0

Topological Properties
Globularity: 0.0209161	Sterimol/B1: 3.37035	Sterimol/B2: 3.49668	Sterimol/B3: 4.00899
Sterimol/B4: 4.96873	Sterimol/L: 22.7667

Surface and Volume Properties
Accessible surface: 673.546	Positive charged surface: 420.231	Negative charged surface: 253.316	Volume: 345.375
Hydrophobic surface: 530.319	Hydrophilic surface: 143.227

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.