MMsINC Database Search


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MMsINC code: MMs00693544

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1cc(ccc1C)C)cccc2

InChI:

InChI=1/C24H21N3O2/c1-16-9-10-17(2)22(12-16)27(24(29)19-7-5-11-25-14-19)15-20-13-18-6-3-4-8-21(18)26-23(20)28/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.8 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.25937	SlogP: 4.38094	Reactive groups: 0

Topological Properties
Globularity: 0.236685	Sterimol/B1: 2.27924	Sterimol/B2: 2.49218	Sterimol/B3: 7.34865
Sterimol/B4: 7.90649	Sterimol/L: 14.944

Surface and Volume Properties
Accessible surface: 615.663	Positive charged surface: 397.299	Negative charged surface: 218.363	Volume: 374.875
Hydrophobic surface: 528.514	Hydrophilic surface: 87.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.