MMsINC Database Search


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MMsINC code: MMs02234801

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)C)Cc1ccccc1

InChI:

InChI=1/C14H19N3O4/c1-9(16-12(18)8-15)13(19)17-11(14(20)21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8321 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -1.77946	SlogP: -0.73813	Reactive groups: 0

Topological Properties
Globularity: 0.0901796	Sterimol/B1: 2.55317	Sterimol/B2: 4.05246	Sterimol/B3: 4.55708
Sterimol/B4: 7.63955	Sterimol/L: 14.8544

Surface and Volume Properties
Accessible surface: 535.522	Positive charged surface: 342.745	Negative charged surface: 192.777	Volume: 277.875
Hydrophobic surface: 293.586	Hydrophilic surface: 241.936

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.