MMsINC Database Search


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MMsINC code: MMs02584165

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ccc(\N=C\c2c3c(n(c2)Cc2ccccc2)cccc3)cc1)C

InChI:

InChI=1/C24H21N3O/c1-18(28)26-22-13-11-21(12-14-22)25-15-20-17-27(16-19-7-3-2-4-8-19)24-10-6-5-9-23(20)24/h2-15,17H,16H2,1H3,(H,26,28)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3322 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.47088	SlogP: 5.665	Reactive groups: 0

Topological Properties
Globularity: 0.0527697	Sterimol/B1: 3.70198	Sterimol/B2: 4.15528	Sterimol/B3: 4.55465
Sterimol/B4: 7.03905	Sterimol/L: 19.8365

Surface and Volume Properties
Accessible surface: 668.078	Positive charged surface: 387.19	Negative charged surface: 275.134	Volume: 373
Hydrophobic surface: 577.175	Hydrophilic surface: 90.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.