MMsINC Database Search


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MMsINC code: MMs00868938

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2c(nc1-c1cccnc1)cc(NC(=O)c1cc(OCCCC)ccc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4317 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.50698	SlogP: 5.321	Reactive groups: 0

Topological Properties
Globularity: 0.00878142	Sterimol/B1: 2.54022	Sterimol/B2: 2.78606	Sterimol/B3: 3.20787
Sterimol/B4: 7.79874	Sterimol/L: 23.8257

Surface and Volume Properties
Accessible surface: 706.918	Positive charged surface: 465.593	Negative charged surface: 241.325	Volume: 373.125
Hydrophobic surface: 584.568	Hydrophilic surface: 122.35

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.