MMsINC Database Search


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

MMsINC code: MMs00256921

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCN(CCOC)c1nc(nc2c1cccc2)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H25N3O2/c1-16-8-10-17(11-9-16)20-22-19-7-5-4-6-18(19)21(23-20)24(12-14-25-2)13-15-26-3/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.678 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.81795	SlogP: 3.70442	Reactive groups: 0

Topological Properties
Globularity: 0.181645	Sterimol/B1: 3.71058	Sterimol/B2: 3.71173	Sterimol/B3: 6.21827
Sterimol/B4: 8.80637	Sterimol/L: 15.796

Surface and Volume Properties
Accessible surface: 624.544	Positive charged surface: 456.912	Negative charged surface: 162.644	Volume: 359.375
Hydrophobic surface: 588.779	Hydrophilic surface: 35.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.