MMsINC Database Search


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MMsINC code: MMs00781127

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C23H21N3O3/c1-2-13-28-19-6-3-5-18(14-19)22(27)25-15-16-8-10-17(11-9-16)23-26-21-20(29-23)7-4-12-24-21/h3-12,14H,2,13,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1461 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.64542	SlogP: 4.875	Reactive groups: 0

Topological Properties
Globularity: 0.0237459	Sterimol/B1: 2.81973	Sterimol/B2: 3.68404	Sterimol/B3: 3.76323
Sterimol/B4: 6.01061	Sterimol/L: 24.486

Surface and Volume Properties
Accessible surface: 710.834	Positive charged surface: 447.175	Negative charged surface: 263.659	Volume: 374.25
Hydrophobic surface: 572.404	Hydrophilic surface: 138.43

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.