MMsINC Database Search


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

MMsINC code: MMs02682463

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-3-15-6-10-17(11-7-15)21-18(24)12-13-19-22-20(23-25-19)16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2806 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.56017	SlogP: 4.17866	Reactive groups: 0

Topological Properties
Globularity: 0.0241773	Sterimol/B1: 2.52989	Sterimol/B2: 3.34445	Sterimol/B3: 3.5751
Sterimol/B4: 5.90815	Sterimol/L: 22.4308

Surface and Volume Properties
Accessible surface: 654.055	Positive charged surface: 401.705	Negative charged surface: 252.35	Volume: 334.75
Hydrophobic surface: 540.953	Hydrophilic surface: 113.102

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.