MMsINC Database Search


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MMsINC code: MMs02011283

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)NC(C)c1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-13(15-9-5-4-6-10-15)21-20(24)19(23)18-14(2)22(3)17-12-8-7-11-16(17)18/h4-13H,1-3H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9208 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.45477	SlogP: 4.00152	Reactive groups: 0

Topological Properties
Globularity: 0.0650073	Sterimol/B1: 1.99492	Sterimol/B2: 3.48755	Sterimol/B3: 4.06717
Sterimol/B4: 8.59387	Sterimol/L: 16.5439

Surface and Volume Properties
Accessible surface: 595.893	Positive charged surface: 340.718	Negative charged surface: 251.24	Volume: 322.25
Hydrophobic surface: 514.252	Hydrophilic surface: 81.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.