MMsINC Database Search


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MMsINC code: MMs02642003

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C(C)C)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-13(2)20(24)22-17(14-7-4-3-5-8-14)16-11-10-15-9-6-12-21-18(15)19(16)23/h3-13,17,23H,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6354 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.9364	SlogP: 3.8975	Reactive groups: 0

Topological Properties
Globularity: 0.161032	Sterimol/B1: 2.12217	Sterimol/B2: 4.0995	Sterimol/B3: 4.37675
Sterimol/B4: 9.78981	Sterimol/L: 15.463

Surface and Volume Properties
Accessible surface: 573.754	Positive charged surface: 360.557	Negative charged surface: 208.837	Volume: 321.875
Hydrophobic surface: 458.213	Hydrophilic surface: 115.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.