MMsINC Database Search


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

MMsINC code: MMs00387098

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C20H17N3O2/c21-12-16(11-14-5-7-17(24)8-6-14)20(25)22-10-9-15-13-23-19-4-2-1-3-18(15)19/h1-8,11,13,23-24H,9-10H2,(H,22,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0648 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.18111	SlogP: 3.13935	Reactive groups: 0

Topological Properties
Globularity: 0.0860687	Sterimol/B1: 2.43208	Sterimol/B2: 3.83805	Sterimol/B3: 5.62652
Sterimol/B4: 8.13779	Sterimol/L: 15.7232

Surface and Volume Properties
Accessible surface: 607.021	Positive charged surface: 358.371	Negative charged surface: 244.201	Volume: 323.625
Hydrophobic surface: 412.321	Hydrophilic surface: 194.7

Pharmacophoric Properties
Hydrogen bond donors: 3	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.