MMsINC Database Search


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MMsINC code: MMs00588169

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-12-5-7-15(8-6-12)17(21-13(2)22)16-10-9-14-4-3-11-20-18(14)19(16)23/h3-11,17,23H,1-2H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2655 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.00678	SlogP: 3.56982	Reactive groups: 0

Topological Properties
Globularity: 0.19009	Sterimol/B1: 2.45008	Sterimol/B2: 3.33672	Sterimol/B3: 4.87181
Sterimol/B4: 9.52738	Sterimol/L: 14.452

Surface and Volume Properties
Accessible surface: 557.877	Positive charged surface: 338.926	Negative charged surface: 213.464	Volume: 303.125
Hydrophobic surface: 469.739	Hydrophilic surface: 88.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.