MMsINC Database Search


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MMsINC code: MMs00967388

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CNC(=O)c1c2c(CN(Cc3cccnc3)C2=O)ccc1

InChI:

InChI=1/C23H21N3O3/c1-29-20-10-3-2-7-17(20)13-25-22(27)19-9-4-8-18-15-26(23(28)21(18)19)14-16-6-5-11-24-12-16/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)=94.0674 kcal/mol

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

Topological Properties
Globularity: 0.0959386	Sterimol/B1: 2.12896	Sterimol/B2: 3.05095	Sterimol/B3: 6.28099
Sterimol/B4: 7.47865	Sterimol/L: 18.5844

Surface and Volume Properties
Accessible surface: 673.465	Positive charged surface: 468.029	Negative charged surface: 205.436	Volume: 374
Hydrophobic surface: 583.411	Hydrophilic surface: 90.054

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.