MMsINC Database Search


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MMsINC code: MMs00075314

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O2/c1-3-17(23)22-18(15-8-6-13(2)7-9-15)16-11-10-14-5-4-12-21-19(14)20(16)24/h4-12,18,24H,3H2,1-2H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4243 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.20855	SlogP: 3.95992	Reactive groups: 0

Topological Properties
Globularity: 0.197546	Sterimol/B1: 2.43728	Sterimol/B2: 3.79457	Sterimol/B3: 4.49095
Sterimol/B4: 10.799	Sterimol/L: 14.4435

Surface and Volume Properties
Accessible surface: 586.852	Positive charged surface: 373.149	Negative charged surface: 208.48	Volume: 321.25
Hydrophobic surface: 483.2	Hydrophilic surface: 103.652

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.