MMsINC Database Search


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MMsINC code: MMs01009104

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)c1c2c(CN(Cc3cccnc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.718 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.40476	SlogP: 4.4214	Reactive groups: 0

Topological Properties
Globularity: 0.0947451	Sterimol/B1: 3.09555	Sterimol/B2: 4.52615	Sterimol/B3: 5.5404
Sterimol/B4: 6.99313	Sterimol/L: 17.6248

Surface and Volume Properties
Accessible surface: 677.687	Positive charged surface: 461.625	Negative charged surface: 216.063	Volume: 371.875
Hydrophobic surface: 575.116	Hydrophilic surface: 102.571

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.