MMsINC Database Search


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MMsINC code: MMs02705478

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccccc1C1=NN(C(=O)C)C(C1)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-12(20)19-16(13-7-3-2-4-8-13)11-15(18-19)14-9-5-6-10-17(14)21/h2-10,16,21H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2898 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.40713	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.11775	Sterimol/B1: 2.27563	Sterimol/B2: 3.63924	Sterimol/B3: 4.43782
Sterimol/B4: 8.2342	Sterimol/L: 14.3313

Surface and Volume Properties
Accessible surface: 512.875	Positive charged surface: 307.35	Negative charged surface: 205.525	Volume: 275.5
Hydrophobic surface: 442.161	Hydrophilic surface: 70.714

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.