MMsINC Database Search


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MMsINC code: MMs02788037

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCC(C)C)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.428 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.90315	SlogP: 5.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0185531	Sterimol/B1: 2.50431	Sterimol/B2: 4.52083	Sterimol/B3: 5.75701
Sterimol/B4: 6.24095	Sterimol/L: 22.2651

Surface and Volume Properties
Accessible surface: 702.437	Positive charged surface: 439.532	Negative charged surface: 262.906	Volume: 372.625
Hydrophobic surface: 558.118	Hydrophilic surface: 144.319

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.