MMsINC Database Search


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MMsINC code: MMs00744176

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cc(OCCC)ccc2)c1C

InChI:

InChI=1/C23H21N3O3/c1-3-13-28-17-8-4-7-16(14-17)22(27)25-19-10-5-9-18(15(19)2)23-26-21-20(29-23)11-6-12-24-21/h4-12,14H,3,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.961 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.86185	SlogP: 5.23932	Reactive groups: 0

Topological Properties
Globularity: 0.0155871	Sterimol/B1: 2.98782	Sterimol/B2: 3.35313	Sterimol/B3: 4.1539
Sterimol/B4: 6.02285	Sterimol/L: 23.4497

Surface and Volume Properties
Accessible surface: 690.414	Positive charged surface: 430.238	Negative charged surface: 260.176	Volume: 374.125
Hydrophobic surface: 579.008	Hydrophilic surface: 111.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.