MMsINC Database Search


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

MMsINC code: MMs00438800

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c21-19(17-11-13-22-14-12-17)23-25-20(24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.155 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.37402	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.107406	Sterimol/B1: 2.40763	Sterimol/B2: 3.24609	Sterimol/B3: 5.19855
Sterimol/B4: 8.66382	Sterimol/L: 16.036

Surface and Volume Properties
Accessible surface: 600.612	Positive charged surface: 369.134	Negative charged surface: 231.478	Volume: 323.125
Hydrophobic surface: 497.426	Hydrophilic surface: 103.186

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.