MMsINC Database Search


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MMsINC code: MMs00128946

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)N)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.657 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.15878	SlogP: 3.70782	Reactive groups: 0

Topological Properties
Globularity: 0.0302522	Sterimol/B1: 2.87072	Sterimol/B2: 3.24166	Sterimol/B3: 4.98561
Sterimol/B4: 5.2115	Sterimol/L: 17.305

Surface and Volume Properties
Accessible surface: 559.68	Positive charged surface: 336.684	Negative charged surface: 215.198	Volume: 301.75
Hydrophobic surface: 417.792	Hydrophilic surface: 141.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.