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MMsINC code: MMs01327756

Type: Tautomer
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)NN2Cc3c(cccc3)C2=N)cc1

InChI:

InChI=1/C23H21N3O3/c24-23-21-9-5-4-8-18(21)14-26(23)25-22(27)16-29-20-12-10-19(11-13-20)28-15-17-6-2-1-3-7-17/h1-13,24H,14-16H2,(H,25,27)/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.535 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.69567	SlogP: 4.04957	Reactive groups: 0

Topological Properties
Globularity: 0.0231287	Sterimol/B1: 2.7517	Sterimol/B2: 3.82488	Sterimol/B3: 4.01095
Sterimol/B4: 4.54307	Sterimol/L: 24.3957

Surface and Volume Properties
Accessible surface: 713.147	Positive charged surface: 420.627	Negative charged surface: 292.52	Volume: 374
Hydrophobic surface: 589.207	Hydrophilic surface: 123.94

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01327755
ENAMINE-ZINC03246114