MMsINC Database Search


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MMsINC code: MMs01402294

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C1N(CCCC)C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C15H17N3O4/c1-2-3-9-17-13(20)14(21)18(15(17)22)10-12(19)16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1442 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.35644	SlogP: 1.216	Reactive groups: 0

Topological Properties
Globularity: 0.047253	Sterimol/B1: 2.46243	Sterimol/B2: 4.28002	Sterimol/B3: 4.34314
Sterimol/B4: 5.39716	Sterimol/L: 18.367

Surface and Volume Properties
Accessible surface: 562.905	Positive charged surface: 339.901	Negative charged surface: 223.003	Volume: 279.25
Hydrophobic surface: 379.381	Hydrophilic surface: 183.524

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.