MMsINC Database Search


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MMsINC code: MMs03015557

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1ccncc1)CC(=O)c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C20H18N2O3/c1-14-12-18(15(2)22(14)17-6-4-3-5-7-17)19(23)13-25-20(24)16-8-10-21-11-9-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4109 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.39559	SlogP: 3.52884	Reactive groups: 0

Topological Properties
Globularity: 0.0235783	Sterimol/B1: 2.25913	Sterimol/B2: 3.05234	Sterimol/B3: 3.65808
Sterimol/B4: 7.14161	Sterimol/L: 19.7251

Surface and Volume Properties
Accessible surface: 605.968	Positive charged surface: 375.582	Negative charged surface: 230.386	Volume: 327.75
Hydrophobic surface: 515.146	Hydrophilic surface: 90.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.