MMsINC Database Search


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MMsINC code: MMs00078326

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(c2c(cccc2)C1NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-12(20)18-16-14-9-5-6-10-15(14)19(17(16)21)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4834 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.55121	SlogP: 2.7725	Reactive groups: 0

Topological Properties
Globularity: 0.199139	Sterimol/B1: 2.31993	Sterimol/B2: 2.56255	Sterimol/B3: 5.12409
Sterimol/B4: 8.81776	Sterimol/L: 12.2665

Surface and Volume Properties
Accessible surface: 511.334	Positive charged surface: 299.978	Negative charged surface: 211.357	Volume: 276.625
Hydrophobic surface: 426.947	Hydrophilic surface: 84.387

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.