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MMsINC code: MMs00852787

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)Cc2c3c(n(c2)C)cccc3)ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6021 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.30919	SlogP: 3.89537	Reactive groups: 0

Topological Properties
Globularity: 0.102647	Sterimol/B1: 2.68878	Sterimol/B2: 4.11667	Sterimol/B3: 4.88219
Sterimol/B4: 8.04984	Sterimol/L: 16.5989

Surface and Volume Properties
Accessible surface: 634.78	Positive charged surface: 417.09	Negative charged surface: 213.719	Volume: 331.25
Hydrophobic surface: 522.815	Hydrophilic surface: 111.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.