MMsINC Database Search


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MMsINC code: MMs00999631

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O3/c1-27-17-8-6-7-16(14-17)24-23-18-9-4-5-10-19(18)25-22(26-23)15-11-12-20(28-2)21(13-15)29-3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.872 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.9028	SlogP: 5.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0232676	Sterimol/B1: 2.00431	Sterimol/B2: 3.83513	Sterimol/B3: 4.83105
Sterimol/B4: 10.5927	Sterimol/L: 17.519

Surface and Volume Properties
Accessible surface: 663.287	Positive charged surface: 463.276	Negative charged surface: 190.037	Volume: 371.125
Hydrophobic surface: 592.261	Hydrophilic surface: 71.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.