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MMsINC code: MMs01175014

Type: Tautomer
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(N)Cc2ccccc2)cc1)CCCC

InChI:

InChI=1/C20H24N2O3/c1-2-3-13-25-20(24)16-9-11-17(12-10-16)22-19(23)18(21)14-15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,21H2,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6712 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.53363	SlogP: 3.15197	Reactive groups: 0

Topological Properties
Globularity: 0.0179907	Sterimol/B1: 3.16145	Sterimol/B2: 3.35851	Sterimol/B3: 3.62158
Sterimol/B4: 5.21117	Sterimol/L: 23.1625

Surface and Volume Properties
Accessible surface: 668.702	Positive charged surface: 428.845	Negative charged surface: 239.857	Volume: 346.625
Hydrophobic surface: 523.031	Hydrophilic surface: 145.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01175013
COMGENEX-ZINC05097240