MMsINC Database Search


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MMsINC code: MMs00827113

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C1N(CCCOC)C(=O)CC1Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C19H27N3O3/c1-25-13-5-12-22-18(23)14-17(19(22)24)20-15-6-8-16(9-7-15)21-10-3-2-4-11-21/h6-9,17,20H,2-5,10-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.153 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.69196	SlogP: 2.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0584081	Sterimol/B1: 2.24666	Sterimol/B2: 3.48133	Sterimol/B3: 4.52663
Sterimol/B4: 8.33063	Sterimol/L: 19.7717

Surface and Volume Properties
Accessible surface: 635.34	Positive charged surface: 483.755	Negative charged surface: 151.585	Volume: 344
Hydrophobic surface: 530.968	Hydrophilic surface: 104.372

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: no related molecules available.