MMsINC Database Search


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MMsINC code: MMs03871186

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

o1c2c(cc(OCC(=O)NCCc3ncccc3)cc2)c2c1cccc2

InChI:

InChI=1/C21H18N2O3/c24-21(23-12-10-15-5-3-4-11-22-15)14-25-16-8-9-20-18(13-16)17-6-1-2-7-19(17)26-20/h1-9,11,13H,10,12,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0471 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.62399	SlogP: 3.71867	Reactive groups: 0

Topological Properties
Globularity: 0.0109712	Sterimol/B1: 2.48644	Sterimol/B2: 2.82695	Sterimol/B3: 3.38675
Sterimol/B4: 6.82957	Sterimol/L: 22.3145

Surface and Volume Properties
Accessible surface: 647.589	Positive charged surface: 395.846	Negative charged surface: 240.886	Volume: 333.5
Hydrophobic surface: 566.941	Hydrophilic surface: 80.648

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.