MMsINC Database Search


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MMsINC code: MMs00063557

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(C(=O)Nc2ccc(cc2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O3/c1-11-7-9-13(10-8-11)19-16(21)12(2)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9475 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.73229	SlogP: 2.61822	Reactive groups: 0

Topological Properties
Globularity: 0.0633725	Sterimol/B1: 2.30012	Sterimol/B2: 3.72965	Sterimol/B3: 3.96798
Sterimol/B4: 6.67522	Sterimol/L: 17.0489

Surface and Volume Properties
Accessible surface: 560.656	Positive charged surface: 309.306	Negative charged surface: 251.35	Volume: 293.375
Hydrophobic surface: 447.783	Hydrophilic surface: 112.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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.