MMsINC Database Search


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MMsINC code: MMs00657818

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccccc1C(=O)NCc1ccccc1)C

InChI:

InChI=1/C18H16N2O2/c1-13-11-17(22-20-13)15-9-5-6-10-16(15)18(21)19-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4104 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.65383	SlogP: 3.84642	Reactive groups: 0

Topological Properties
Globularity: 0.0567732	Sterimol/B1: 2.51181	Sterimol/B2: 3.51795	Sterimol/B3: 3.88554
Sterimol/B4: 8.76925	Sterimol/L: 16.552

Surface and Volume Properties
Accessible surface: 555.582	Positive charged surface: 318.911	Negative charged surface: 236.671	Volume: 286.125
Hydrophobic surface: 501.292	Hydrophilic surface: 54.29

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.