MMsINC Database Search


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MMsINC code: MMs00807674

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-11(12-6-4-3-5-7-12)19-16(21)13-8-9-14-15(10-13)18(23)20(2)17(14)22/h3-11H,1-2H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8588 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.17597	SlogP: 2.4989	Reactive groups: 0

Topological Properties
Globularity: 0.0396591	Sterimol/B1: 2.20452	Sterimol/B2: 2.28302	Sterimol/B3: 4.90712
Sterimol/B4: 6.29816	Sterimol/L: 17.1575

Surface and Volume Properties
Accessible surface: 560.548	Positive charged surface: 323.012	Negative charged surface: 237.536	Volume: 293.375
Hydrophobic surface: 417.448	Hydrophilic surface: 143.1

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.