MMsINC Database Search


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

MMsINC code: MMs01681043

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O=C(c1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H15N3O2/c25-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20(26)24-21-22-17-12-6-7-13-18(17)23-21/h1-13H,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4855 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.44912	SlogP: 4.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0787729	Sterimol/B1: 2.61044	Sterimol/B2: 3.09104	Sterimol/B3: 5.52713
Sterimol/B4: 9.63166	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 583.183	Positive charged surface: 312.158	Negative charged surface: 271.024	Volume: 322.125
Hydrophobic surface: 481.068	Hydrophilic surface: 102.115

Pharmacophoric Properties
Hydrogen bond donors: 3	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.