MMsINC Database Search


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

MMsINC code: MMs01231165

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15N3O2/c25-20(24-21-22-15-9-3-4-10-16(15)23-21)19-13-7-1-5-11-17(13)26-18-12-6-2-8-14(18)19/h1-12,19H,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3008 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.62919	SlogP: 4.4392	Reactive groups: 0

Topological Properties
Globularity: 0.0818501	Sterimol/B1: 2.40385	Sterimol/B2: 2.78192	Sterimol/B3: 4.54256
Sterimol/B4: 9.48045	Sterimol/L: 15.3247

Surface and Volume Properties
Accessible surface: 579.15	Positive charged surface: 319.514	Negative charged surface: 259.636	Volume: 318
Hydrophobic surface: 501.834	Hydrophilic surface: 77.316

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.