MMsINC Database Search


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MMsINC code: MMs00337889

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccccc3)CC)C(=O)Nc2cc1

InChI:

InChI=1/C20H20N2O3/c1-3-22(20(24)14-7-5-4-6-8-14)13-16-11-15-12-17(25-2)9-10-18(15)21-19(16)23/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3727 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.43685	SlogP: 3.193	Reactive groups: 0

Topological Properties
Globularity: 0.0668689	Sterimol/B1: 2.44863	Sterimol/B2: 3.65869	Sterimol/B3: 3.78507
Sterimol/B4: 8.17358	Sterimol/L: 16.8206

Surface and Volume Properties
Accessible surface: 585.961	Positive charged surface: 374.512	Negative charged surface: 211.449	Volume: 325.125
Hydrophobic surface: 471.077	Hydrophilic surface: 114.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.