MMsINC Database Search


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MMsINC code: MMs01395691

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)NCC)C2=O)c2c1cccc2

InChI:

InChI=1/C15H17N3O4/c1-2-16-12(19)9-18-13(20)15(17-14(18)21)7-8-22-11-6-4-3-5-10(11)15/h3-6H,2,7-9H2,1H3,(H,16,19)(H,17,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2831 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.70316	SlogP: 0.6638	Reactive groups: 0

Topological Properties
Globularity: 0.0592012	Sterimol/B1: 2.94529	Sterimol/B2: 4.7178	Sterimol/B3: 4.96574
Sterimol/B4: 5.25616	Sterimol/L: 16.3487

Surface and Volume Properties
Accessible surface: 526.766	Positive charged surface: 342.513	Negative charged surface: 184.253	Volume: 273.75
Hydrophobic surface: 363.025	Hydrophilic surface: 163.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.