MMsINC Database Search


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MMsINC code: MMs00456079

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-14(2)18(20(24)21-13-16-7-5-4-6-8-16)22-19(23)17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9217 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.67615	SlogP: 3.33222	Reactive groups: 0

Topological Properties
Globularity: 0.0667434	Sterimol/B1: 2.80874	Sterimol/B2: 3.339	Sterimol/B3: 4.25266
Sterimol/B4: 6.81106	Sterimol/L: 19.4984

Surface and Volume Properties
Accessible surface: 614.477	Positive charged surface: 374.247	Negative charged surface: 240.23	Volume: 337.25
Hydrophobic surface: 514.818	Hydrophilic surface: 99.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.