MMsINC Database Search


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MMsINC code: MMs00611253

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2cc(ccc2)CC)c1C

InChI:

InChI=1/C19H18N2O2/c1-3-14-8-7-11-16(12-14)20-19(22)17-13(2)23-21-18(17)15-9-5-4-6-10-15/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2426 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.69893	SlogP: 4.46469	Reactive groups: 0

Topological Properties
Globularity: 0.0887484	Sterimol/B1: 2.25207	Sterimol/B2: 5.06837	Sterimol/B3: 5.66174
Sterimol/B4: 7.29722	Sterimol/L: 15.1945

Surface and Volume Properties
Accessible surface: 567.268	Positive charged surface: 311.557	Negative charged surface: 255.711	Volume: 304.75
Hydrophobic surface: 482.939	Hydrophilic surface: 84.329

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.