MMsINC Database Search


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MMsINC code: MMs02641086

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1N(CC(=O)N(C1c1ccc(cc1)C)C1CC1)C1CCCCC1

InChI:

InChI=1/C20H26N2O2/c1-14-7-9-15(10-8-14)19-20(24)21(16-5-3-2-4-6-16)13-18(23)22(19)17-11-12-17/h7-10,16-17,19H,2-6,11-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.854 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.13788	SlogP: 3.29752	Reactive groups: 0

Topological Properties
Globularity: 0.14139	Sterimol/B1: 2.40862	Sterimol/B2: 3.57933	Sterimol/B3: 4.33385
Sterimol/B4: 8.88038	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 570.448	Positive charged surface: 390.713	Negative charged surface: 179.735	Volume: 331.75
Hydrophobic surface: 475.466	Hydrophilic surface: 94.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.