MMsINC Database Search


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MMsINC code: MMs00241292

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O1CCN(CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCCC1

InChI:

InChI=1/C19H27N3O3/c23-17(22-11-13-25-14-12-22)19(9-5-2-6-10-19)21-18(24)20-15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3896 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.20143	SlogP: 2.3139	Reactive groups: 1

Topological Properties
Globularity: 0.133876	Sterimol/B1: 3.19108	Sterimol/B2: 4.31768	Sterimol/B3: 5.55611
Sterimol/B4: 6.90268	Sterimol/L: 14.3865

Surface and Volume Properties
Accessible surface: 585.526	Positive charged surface: 421.766	Negative charged surface: 163.76	Volume: 340.25
Hydrophobic surface: 518.868	Hydrophilic surface: 66.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.