MMsINC Database Search


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MMsINC code: MMs00924417

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1c2c(CN(Cc3cccnc3)C2=O)ccc1

InChI:

InChI=1/C23H21N3O3/c1-29-19-9-7-16(8-10-19)13-25-22(27)20-6-2-5-18-15-26(23(28)21(18)20)14-17-4-3-11-24-12-17/h2-12H,13-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7818 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.02159	SlogP: 3.9754	Reactive groups: 0

Topological Properties
Globularity: 0.0475422	Sterimol/B1: 3.87294	Sterimol/B2: 3.92278	Sterimol/B3: 4.98612
Sterimol/B4: 5.44568	Sterimol/L: 20.8562

Surface and Volume Properties
Accessible surface: 683.249	Positive charged surface: 471.296	Negative charged surface: 211.953	Volume: 375.25
Hydrophobic surface: 582.611	Hydrophilic surface: 100.638

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.