MMsINC Database Search


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

MMsINC code: MMs02191567

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C20H17N3O2/c24-20(18-10-12-21-13-11-18)23-22-14-16-6-8-19(9-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.783 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.09829	SlogP: 3.6909	Reactive groups: 0

Topological Properties
Globularity: 0.018383	Sterimol/B1: 3.61748	Sterimol/B2: 3.61777	Sterimol/B3: 3.79153
Sterimol/B4: 5.1659	Sterimol/L: 21.9332

Surface and Volume Properties
Accessible surface: 631.463	Positive charged surface: 384.213	Negative charged surface: 247.25	Volume: 326.375
Hydrophobic surface: 529.834	Hydrophilic surface: 101.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.