MMsINC Database Search


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MMsINC code: MMs00168859

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1)CC

InChI:

InChI=1/C20H18N2O3/c1-3-25-20(24)14-8-10-15(11-9-14)22-19(23)17-12-13(2)21-18-7-5-4-6-16(17)18/h4-12H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7786 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.96574	SlogP: 3.97222	Reactive groups: 0

Topological Properties
Globularity: 0.0181485	Sterimol/B1: 2.54397	Sterimol/B2: 3.79403	Sterimol/B3: 4.94643
Sterimol/B4: 6.04424	Sterimol/L: 19.5001

Surface and Volume Properties
Accessible surface: 613.855	Positive charged surface: 372.06	Negative charged surface: 236.671	Volume: 322.25
Hydrophobic surface: 506.352	Hydrophilic surface: 107.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.