MMsINC Database Search


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

MMsINC code: MMs01122774

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-11-9-17(10-12-18)24-20(21(25)23-13-5-6-14-23)15-19(22-24)16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.91 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.72979	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0430412	Sterimol/B1: 2.56242	Sterimol/B2: 3.83415	Sterimol/B3: 5.12402
Sterimol/B4: 8.8416	Sterimol/L: 17.1173

Surface and Volume Properties
Accessible surface: 620.479	Positive charged surface: 415.663	Negative charged surface: 204.816	Volume: 341.875
Hydrophobic surface: 570.121	Hydrophilic surface: 50.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.