MMsINC Database Search


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MMsINC code: MMs00874695

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1c2c(ccc1)cccc2)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H21N3O2/c1-16-11-13-18(14-12-16)23-22-21(26(2)25(30)27(3)24(22)29)15-28(23)20-10-6-8-17-7-4-5-9-19(17)20/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1857 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.63399	SlogP: 5.24772	Reactive groups: 0

Topological Properties
Globularity: 0.172034	Sterimol/B1: 2.37936	Sterimol/B2: 3.59549	Sterimol/B3: 5.68504
Sterimol/B4: 9.47758	Sterimol/L: 14.2672

Surface and Volume Properties
Accessible surface: 634.799	Positive charged surface: 424.023	Negative charged surface: 205.068	Volume: 385.25
Hydrophobic surface: 564.047	Hydrophilic surface: 70.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.