MMsINC Database Search


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MMsINC code: MMs03040441

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H20N2O2/c1-11-7-12(2)9-13(8-11)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(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)=84.7509 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.46365	SlogP: 3.56851	Reactive groups: 0

Topological Properties
Globularity: 0.121612	Sterimol/B1: 2.18962	Sterimol/B2: 2.50953	Sterimol/B3: 5.26284
Sterimol/B4: 9.80617	Sterimol/L: 14.6175

Surface and Volume Properties
Accessible surface: 562.411	Positive charged surface: 332.991	Negative charged surface: 224.426	Volume: 314.625
Hydrophobic surface: 438.093	Hydrophilic surface: 124.318

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.