MMsINC Database Search


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

MMsINC code: MMs03110015

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1ccc(OC)cc1OC

InChI:

InChI=1/C20H19N3O4/c1-24-15-5-3-14(18(8-15)25-2)9-22-20-16(10-21-11-23-20)13-4-6-17-19(7-13)27-12-26-17/h3-8,10-11H,9,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4397 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.6456	SlogP: 3.768	Reactive groups: 0

Topological Properties
Globularity: 0.199955	Sterimol/B1: 2.8379	Sterimol/B2: 4.55339	Sterimol/B3: 6.65215
Sterimol/B4: 8.71836	Sterimol/L: 14.3929

Surface and Volume Properties
Accessible surface: 623.1	Positive charged surface: 472.276	Negative charged surface: 146.887	Volume: 342.25
Hydrophobic surface: 481.742	Hydrophilic surface: 141.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.