MMsINC Database Search


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MMsINC code: MMs00623963

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H16N2O2/c1-11-2-4-12(5-3-11)10-15(19)18-14-8-6-13(7-9-14)16(17)20/h2-9H,10H2,1H3,(H2,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5356 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.14238	SlogP: 2.27509	Reactive groups: 0

Topological Properties
Globularity: 0.0514788	Sterimol/B1: 2.6439	Sterimol/B2: 3.16607	Sterimol/B3: 4.25838
Sterimol/B4: 5.9265	Sterimol/L: 16.9006

Surface and Volume Properties
Accessible surface: 521.273	Positive charged surface: 316.669	Negative charged surface: 204.604	Volume: 264.75
Hydrophobic surface: 381.955	Hydrophilic surface: 139.318

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