MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02590895

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1NN=C(C(=C1C(=O)Nc1c(cccc1C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21N3O2/c1-16-10-9-11-17(2)22(16)26-24(29)21-20(18-12-5-3-6-13-18)23(27-28-25(21)30)19-14-7-4-8-15-19/h3-15H,1-2H3,(H,26,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.345 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.82816	SlogP: 4.22984	Reactive groups: 0

Topological Properties
Globularity: 0.111749	Sterimol/B1: 2.38491	Sterimol/B2: 4.96652	Sterimol/B3: 6.29408
Sterimol/B4: 6.72297	Sterimol/L: 17.0702

Surface and Volume Properties
Accessible surface: 634.642	Positive charged surface: 377.78	Negative charged surface: 256.861	Volume: 384.375
Hydrophobic surface: 543.398	Hydrophilic surface: 91.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.