MMsINC Database Search


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

MMsINC code: MMs03760669

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

o1c(nc(\C(=N/C(=O)c2cc(cc(c2)C)C)\c2ccncc2)c1O)-c1ccccc1

InChI:

InChI=1/C24H19N3O3/c1-15-12-16(2)14-19(13-15)22(28)26-20(17-8-10-25-11-9-17)21-24(29)30-23(27-21)18-6-4-3-5-7-18/h3-14,29H,1-2H3/b26-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.496 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.99979	SlogP: 4.73684	Reactive groups: 0

Topological Properties
Globularity: 0.0874116	Sterimol/B1: 3.77861	Sterimol/B2: 5.48001	Sterimol/B3: 6.43578
Sterimol/B4: 7.47709	Sterimol/L: 16.6412

Surface and Volume Properties
Accessible surface: 690.909	Positive charged surface: 421.414	Negative charged surface: 269.496	Volume: 380.875
Hydrophobic surface: 580.014	Hydrophilic surface: 110.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.