MMsINC Database Search


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

MMsINC code: MMs03284496

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(15-9-3-1-4-10-15)20(25-16-11-5-2-6-12-16)23-18-14-8-7-13-17(18)21-22-23/h1-14,19-20,24H/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.639 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.34148	SlogP: 3.9335	Reactive groups: 0

Topological Properties
Globularity: 0.198693	Sterimol/B1: 2.83376	Sterimol/B2: 3.27757	Sterimol/B3: 5.05457
Sterimol/B4: 8.13084	Sterimol/L: 14.9516

Surface and Volume Properties
Accessible surface: 572.088	Positive charged surface: 289.707	Negative charged surface: 282.381	Volume: 318.75
Hydrophobic surface: 489.86	Hydrophilic surface: 82.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.