MMsINC Database Search


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MMsINC code: MMs01456875

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C15H17N3O3/c1-15(10-5-3-2-4-6-10)13(20)18(14(21)17-15)9-12(19)16-11-7-8-11/h2-6,11H,7-9H2,1H3,(H,16,19)(H,17,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3695 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.85455	SlogP: 1.0437	Reactive groups: 0

Topological Properties
Globularity: 0.1069	Sterimol/B1: 2.49366	Sterimol/B2: 2.94155	Sterimol/B3: 4.69637
Sterimol/B4: 7.36419	Sterimol/L: 13.6918

Surface and Volume Properties
Accessible surface: 527.26	Positive charged surface: 320.686	Negative charged surface: 206.574	Volume: 270.25
Hydrophobic surface: 338.827	Hydrophilic surface: 188.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.