MMsINC Database Search


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MMsINC code: MMs02023498

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(C(=O)Nc1ccc(cc1)CC)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5383 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.27865	SlogP: 3.86009	Reactive groups: 0

Topological Properties
Globularity: 0.0888206	Sterimol/B1: 2.28679	Sterimol/B2: 4.02956	Sterimol/B3: 5.61805
Sterimol/B4: 6.53524	Sterimol/L: 16.363

Surface and Volume Properties
Accessible surface: 583.227	Positive charged surface: 330.117	Negative charged surface: 248.397	Volume: 303.375
Hydrophobic surface: 466.124	Hydrophilic surface: 117.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.