MMsINC Database Search


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MMsINC code: MMs01612711

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)NC(CC)CC)c1ccccc1C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.079 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.63578	SlogP: 3.6225	Reactive groups: 0

Topological Properties
Globularity: 0.0671926	Sterimol/B1: 2.47643	Sterimol/B2: 3.90416	Sterimol/B3: 5.92486
Sterimol/B4: 9.12085	Sterimol/L: 16.8375

Surface and Volume Properties
Accessible surface: 638.79	Positive charged surface: 411.547	Negative charged surface: 227.243	Volume: 343.875
Hydrophobic surface: 541.228	Hydrophilic surface: 97.562

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.