MMsINC Database Search


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MMsINC code: MMs00608616

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

Oc1ccccc1C(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H22N2O3/c23-18-9-5-4-8-17(18)20(25)22-16-12-10-14(11-13-16)19(24)21-15-6-2-1-3-7-15/h4-5,8-13,15,23H,1-3,6-7H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5368 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.61019	SlogP: 3.707	Reactive groups: 0

Topological Properties
Globularity: 0.0224948	Sterimol/B1: 2.60777	Sterimol/B2: 3.61832	Sterimol/B3: 3.65636
Sterimol/B4: 5.22742	Sterimol/L: 20.4453

Surface and Volume Properties
Accessible surface: 610.761	Positive charged surface: 393.945	Negative charged surface: 216.816	Volume: 331.625
Hydrophobic surface: 499.912	Hydrophilic surface: 110.849

Pharmacophoric Properties
Hydrogen bond donors: 3	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.