MMsINC Database Search


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

MMsINC code: MMs02372825

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)C(C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,18-19,22-23H,1H3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0389 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.18093	SlogP: 3.5152	Reactive groups: 0

Topological Properties
Globularity: 0.191127	Sterimol/B1: 2.44083	Sterimol/B2: 2.9778	Sterimol/B3: 4.72112
Sterimol/B4: 9.15347	Sterimol/L: 13.2708

Surface and Volume Properties
Accessible surface: 539.476	Positive charged surface: 324.9	Negative charged surface: 209.093	Volume: 321.375
Hydrophobic surface: 404.955	Hydrophilic surface: 134.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.