MMsINC Database Search


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

MMsINC code: MMs00117870

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1cc2nc3c4c(n(c3nc2cc1OC)CC)cccc4

InChI:

InChI=1/C18H17N3O2/c1-4-21-14-8-6-5-7-11(14)17-18(21)20-13-10-16(23-3)15(22-2)9-12(13)19-17/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3092 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.82106	SlogP: 4.0412	Reactive groups: 0

Topological Properties
Globularity: 0.0232569	Sterimol/B1: 2.03768	Sterimol/B2: 2.51658	Sterimol/B3: 3.60316
Sterimol/B4: 8.05838	Sterimol/L: 15.0753

Surface and Volume Properties
Accessible surface: 551.147	Positive charged surface: 396.6	Negative charged surface: 149.613	Volume: 295.125
Hydrophobic surface: 471.953	Hydrophilic surface: 79.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.