MMsINC Database Search


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

MMsINC code: MMs00918678

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O=C1c2c(N(c3c1cccc3)CC(=O)Nc1cccnc1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-19(22-14-6-5-11-21-12-14)13-23-17-9-3-1-7-15(17)20(25)16-8-2-4-10-18(16)23/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.362 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -4.30175	SlogP: 3.4028	Reactive groups: 0

Topological Properties
Globularity: 0.10217	Sterimol/B1: 2.43542	Sterimol/B2: 3.7073	Sterimol/B3: 3.9037
Sterimol/B4: 9.66994	Sterimol/L: 14.967

Surface and Volume Properties
Accessible surface: 552.364	Positive charged surface: 338.993	Negative charged surface: 213.371	Volume: 311.125
Hydrophobic surface: 462.201	Hydrophilic surface: 90.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.