MMsINC Database Search


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MMsINC code: MMs00613790

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ccncc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-2-14(19-13-6-4-3-5-7-13)15(18)17-12-8-10-16-11-9-12/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8203 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.70253	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.0616521	Sterimol/B1: 2.45169	Sterimol/B2: 2.71536	Sterimol/B3: 4.41581
Sterimol/B4: 6.68232	Sterimol/L: 15.5971

Surface and Volume Properties
Accessible surface: 498.856	Positive charged surface: 325.041	Negative charged surface: 173.814	Volume: 253.625
Hydrophobic surface: 422.08	Hydrophilic surface: 76.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.