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MMsINC code: MMs02047862

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(CCC)c1cc2c(NC(C)=C(CN3CC(CCC3)C)C2=O)cc1

InChI:

InChI=1/C20H28N2O2/c1-4-10-24-16-7-8-19-17(11-16)20(23)18(15(3)21-19)13-22-9-5-6-14(2)12-22/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4515 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.65658	SlogP: 4.0895	Reactive groups: 1

Topological Properties
Globularity: 0.0372346	Sterimol/B1: 3.12522	Sterimol/B2: 3.4024	Sterimol/B3: 3.93591
Sterimol/B4: 6.62194	Sterimol/L: 19.399

Surface and Volume Properties
Accessible surface: 617.734	Positive charged surface: 448.38	Negative charged surface: 169.354	Volume: 340.5
Hydrophobic surface: 523.466	Hydrophilic surface: 94.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs02047863
IFLAB-ZINC04367604