MMsINC Database Search


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

MMsINC code: MMs00138224

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C(=O)Cn1c2c(cc(cc2)CC)c2nc3c(nc12)cccc3)C

InChI:

InChI=1/C19H17N3O2/c1-3-12-8-9-16-13(10-12)18-19(22(16)11-17(23)24-2)21-15-7-5-4-6-14(15)20-18/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1407 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.7904	SlogP: 3.73947	Reactive groups: 1

Topological Properties
Globularity: 0.0591577	Sterimol/B1: 2.85378	Sterimol/B2: 3.4803	Sterimol/B3: 4.14628
Sterimol/B4: 9.75547	Sterimol/L: 15.3302

Surface and Volume Properties
Accessible surface: 588.044	Positive charged surface: 381.042	Negative charged surface: 200.802	Volume: 310
Hydrophobic surface: 487.246	Hydrophilic surface: 100.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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.