MMsINC Database Search


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MMsINC code: MMs00426747

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O(CCNC(=O)C(=O)NNC(=O)CCc1ccccc1)C

InChI:

InChI=1/C14H19N3O4/c1-21-10-9-15-13(19)14(20)17-16-12(18)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,19)(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1979 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.0741	SlogP: -0.47083	Reactive groups: 0

Topological Properties
Globularity: 0.0263609	Sterimol/B1: 2.36494	Sterimol/B2: 3.46974	Sterimol/B3: 3.81855
Sterimol/B4: 5.68376	Sterimol/L: 20.5514

Surface and Volume Properties
Accessible surface: 590.682	Positive charged surface: 403.295	Negative charged surface: 187.387	Volume: 280.625
Hydrophobic surface: 422.527	Hydrophilic surface: 168.155

Pharmacophoric Properties
Hydrogen bond donors: 3	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.