MMsINC Database Search


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MMsINC code: MMs00588153

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12(21)20-16(13-6-3-2-4-7-13)15-10-9-14-8-5-11-19-17(14)18(15)22/h2-11,16,22H,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8105 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.53286	SlogP: 3.2614	Reactive groups: 0

Topological Properties
Globularity: 0.214665	Sterimol/B1: 2.39792	Sterimol/B2: 3.82077	Sterimol/B3: 4.52721
Sterimol/B4: 9.40762	Sterimol/L: 12.9249

Surface and Volume Properties
Accessible surface: 526.133	Positive charged surface: 315.495	Negative charged surface: 205.94	Volume: 284.125
Hydrophobic surface: 434.261	Hydrophilic surface: 91.872

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.