MMsINC Database Search


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MMsINC code: MMs00610313

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O2/c1-13(2)23-16-10-8-15(9-11-16)19(22)21-17-7-3-5-14-6-4-12-20-18(14)17/h3-13H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.998 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.64821	SlogP: 4.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0297922	Sterimol/B1: 2.54084	Sterimol/B2: 4.24428	Sterimol/B3: 4.41961
Sterimol/B4: 5.62391	Sterimol/L: 17.3465

Surface and Volume Properties
Accessible surface: 577.561	Positive charged surface: 354.129	Negative charged surface: 218.309	Volume: 303.125
Hydrophobic surface: 479.365	Hydrophilic surface: 98.196

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.