MMsINC Database Search


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

MMsINC code: MMs00237654

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)Nc2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C21H21N3O3/c1-14-4-7-16(8-5-14)24-21(25)15-6-11-20(22-13-15)23-17-9-10-18(26-2)19(12-17)27-3/h4-13H,1-3H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.907 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.60299	SlogP: 4.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0276136	Sterimol/B1: 3.4081	Sterimol/B2: 3.41782	Sterimol/B3: 5.04333
Sterimol/B4: 6.2728	Sterimol/L: 20.5715

Surface and Volume Properties
Accessible surface: 660.137	Positive charged surface: 461.514	Negative charged surface: 198.623	Volume: 353.125
Hydrophobic surface: 574.161	Hydrophilic surface: 85.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.