MMsINC Database Search


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MMsINC code: MMs02799198

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)CC)Cc1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-15(20)19-14-9-8-13(11-17-14)18-16(21)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7907 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.88068	SlogP: 2.61127	Reactive groups: 0

Topological Properties
Globularity: 0.0478443	Sterimol/B1: 3.4707	Sterimol/B2: 3.83299	Sterimol/B3: 3.875
Sterimol/B4: 4.25046	Sterimol/L: 18.5696

Surface and Volume Properties
Accessible surface: 552.691	Positive charged surface: 376.386	Negative charged surface: 176.305	Volume: 279.125
Hydrophobic surface: 433.639	Hydrophilic surface: 119.052

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.