MMsINC Database Search


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MMsINC code: MMs01499866

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(CC(C)C)C(=O)N(CC(=O)NCCc2ccccc2)C1=O

InChI:

InChI=1/C17H21N3O4/c1-12(2)10-19-15(22)16(23)20(17(19)24)11-14(21)18-9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4492 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.0485	SlogP: 0.79207	Reactive groups: 0

Topological Properties
Globularity: 0.0502166	Sterimol/B1: 2.19174	Sterimol/B2: 3.72099	Sterimol/B3: 5.07212
Sterimol/B4: 5.75798	Sterimol/L: 19.3336

Surface and Volume Properties
Accessible surface: 603.658	Positive charged surface: 376.59	Negative charged surface: 227.068	Volume: 316
Hydrophobic surface: 408.435	Hydrophilic surface: 195.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.