MMsINC Database Search


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MMsINC code: MMs01660940

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C18H16N2O2/c1-12(21)19-14-9-7-13(8-10-14)11-16-15-5-3-4-6-17(15)20(2)18(16)22/h3-11H,1-2H3,(H,19,21)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4952 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.09614	SlogP: 3.162	Reactive groups: 0

Topological Properties
Globularity: 0.0316372	Sterimol/B1: 2.91563	Sterimol/B2: 3.67155	Sterimol/B3: 4.07774
Sterimol/B4: 5.31565	Sterimol/L: 17.285

Surface and Volume Properties
Accessible surface: 538.013	Positive charged surface: 335.909	Negative charged surface: 202.103	Volume: 286
Hydrophobic surface: 463.347	Hydrophilic surface: 74.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.