MMsINC Database Search


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MMsINC code: MMs01327616

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C14H17N3O3/c1-14(2)12(19)17(13(20)16-14)9-11(18)15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4853 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.62938	SlogP: 0.8996	Reactive groups: 0

Topological Properties
Globularity: 0.0559467	Sterimol/B1: 2.40544	Sterimol/B2: 3.35477	Sterimol/B3: 4.52805
Sterimol/B4: 4.78697	Sterimol/L: 16.7577

Surface and Volume Properties
Accessible surface: 525.453	Positive charged surface: 323.327	Negative charged surface: 202.126	Volume: 262.625
Hydrophobic surface: 340.731	Hydrophilic surface: 184.722

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