MMsINC Database Search


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MMsINC code: MMs00141102

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)NC(C)c1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-14(16-8-4-3-5-9-16)21-20(24)13-22-12-18(15(2)23)17-10-6-7-11-19(17)22/h3-12,14H,13H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7057 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.14874	SlogP: 4.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0668267	Sterimol/B1: 2.56011	Sterimol/B2: 3.80673	Sterimol/B3: 4.92276
Sterimol/B4: 7.41592	Sterimol/L: 16.6239

Surface and Volume Properties
Accessible surface: 599.197	Positive charged surface: 336.532	Negative charged surface: 256.513	Volume: 324.375
Hydrophobic surface: 501.479	Hydrophilic surface: 97.718

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.