MMsINC Database Search


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MMsINC code: MMs00667286

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)Cc3c4c(ccc3)cccc4)cc1O)cccc2

InChI:

InChI=1/C25H18N2O3/c28-22-15-18(12-13-20(22)25-27-21-10-3-4-11-23(21)30-25)26-24(29)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-13,15,28H,14H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.671 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -8.24794	SlogP: 5.53477	Reactive groups: 0

Topological Properties
Globularity: 0.0494469	Sterimol/B1: 2.46561	Sterimol/B2: 3.20828	Sterimol/B3: 5.63536
Sterimol/B4: 7.82205	Sterimol/L: 19.5526

Surface and Volume Properties
Accessible surface: 671.594	Positive charged surface: 384.891	Negative charged surface: 277.156	Volume: 372.75
Hydrophobic surface: 560.701	Hydrophilic surface: 110.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.