MMsINC Database Search


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

MMsINC code: MMs00331473

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1cccc1C(=O)NCCc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3O2/c25-21(19-11-6-14-26-19)22-13-12-20-23-17-9-4-5-10-18(17)24(20)15-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9453 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.02538	SlogP: 3.91647	Reactive groups: 0

Topological Properties
Globularity: 0.0542627	Sterimol/B1: 2.35715	Sterimol/B2: 2.91984	Sterimol/B3: 4.18409
Sterimol/B4: 9.71197	Sterimol/L: 17.4302

Surface and Volume Properties
Accessible surface: 619.842	Positive charged surface: 343.458	Negative charged surface: 276.384	Volume: 339.5
Hydrophobic surface: 528.305	Hydrophilic surface: 91.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.