MMsINC Database Search


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MMsINC code: MMs02732069

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(\N=C\c1c(cc(O)cc1O)C)cc2

InChI:

InChI=1/C22H18N2O3/c1-13-4-3-5-15(8-13)22-24-19-10-16(6-7-21(19)27-22)23-12-18-14(2)9-17(25)11-20(18)26/h3-12,25-26H,1-2H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.365 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.84923	SlogP: 5.27344	Reactive groups: 0

Topological Properties
Globularity: 0.0174814	Sterimol/B1: 2.88276	Sterimol/B2: 3.05701	Sterimol/B3: 3.60197
Sterimol/B4: 5.75468	Sterimol/L: 20.9685

Surface and Volume Properties
Accessible surface: 643.294	Positive charged surface: 385.848	Negative charged surface: 257.446	Volume: 345.75
Hydrophobic surface: 505.542	Hydrophilic surface: 137.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.