MMsINC Database Search


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MMsINC code: MMs00536404

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CCCCC)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O3/c1-2-3-7-14-25-18-12-10-17(11-13-18)22-20(24)19(23)21-15-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14-15H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9425 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.13724	SlogP: 3.7769	Reactive groups: 0

Topological Properties
Globularity: 0.0229348	Sterimol/B1: 3.47706	Sterimol/B2: 3.88539	Sterimol/B3: 4.1182
Sterimol/B4: 4.37193	Sterimol/L: 23.5103

Surface and Volume Properties
Accessible surface: 676.976	Positive charged surface: 445.052	Negative charged surface: 231.924	Volume: 343.625
Hydrophobic surface: 544.752	Hydrophilic surface: 132.224

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.