MMsINC Database Search


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MMsINC code: MMs00924433

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)c2c3c(CN(Cc4cccnc4)C3=O)ccc2)cc1

InChI:

InChI=1/C23H21N3O3/c1-2-29-19-10-8-18(9-11-19)25-22(27)20-7-3-6-17-15-26(23(28)21(17)20)14-16-5-4-12-24-13-16/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)=108.54 kcal/mol

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

Topological Properties
Globularity: 0.0547213	Sterimol/B1: 3.23918	Sterimol/B2: 3.32439	Sterimol/B3: 4.60485
Sterimol/B4: 9.00774	Sterimol/L: 19.1574

Surface and Volume Properties
Accessible surface: 674.752	Positive charged surface: 456.924	Negative charged surface: 217.829	Volume: 372.5
Hydrophobic surface: 561.697	Hydrophilic surface: 113.055

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.