MMsINC Database Search


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MMsINC code: MMs03040374

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(cc1)CC

InChI:

InChI=1/C20H20N2O2/c1-2-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,2,11H2,1H3,(H,23,24)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7962 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.50495	SlogP: 3.51404	Reactive groups: 0

Topological Properties
Globularity: 0.0956188	Sterimol/B1: 2.83165	Sterimol/B2: 4.82729	Sterimol/B3: 5.36078
Sterimol/B4: 7.7227	Sterimol/L: 14.4176

Surface and Volume Properties
Accessible surface: 571.211	Positive charged surface: 352.836	Negative charged surface: 213.435	Volume: 316.75
Hydrophobic surface: 428.873	Hydrophilic surface: 142.338

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.