MMsINC Database Search


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MMsINC code: MMs00964817

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C25H23N3O/c1-17-12-18(2)14-20(13-17)27-24-15-22(21-10-6-7-11-23(21)28-24)25(29)26-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4294 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.76687	SlogP: 5.79164	Reactive groups: 0

Topological Properties
Globularity: 0.0528137	Sterimol/B1: 2.46204	Sterimol/B2: 5.07978	Sterimol/B3: 6.5393
Sterimol/B4: 7.05735	Sterimol/L: 16.9564

Surface and Volume Properties
Accessible surface: 689.966	Positive charged surface: 405.587	Negative charged surface: 279.792	Volume: 385
Hydrophobic surface: 616.444	Hydrophilic surface: 73.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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.