MMsINC Database Search


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MMsINC code: MMs00920387

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(cc1C(C)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-10(2)14-9-13(17-19-14)15(18)16-11(3)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5781 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.14232	SlogP: 3.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0624545	Sterimol/B1: 2.28061	Sterimol/B2: 4.16016	Sterimol/B3: 4.42719
Sterimol/B4: 4.61362	Sterimol/L: 16.0294

Surface and Volume Properties
Accessible surface: 523.883	Positive charged surface: 307.287	Negative charged surface: 216.595	Volume: 261.75
Hydrophobic surface: 393.511	Hydrophilic surface: 130.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.