MMsINC Database Search


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

MMsINC code: MMs02798745

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cnc(NC(=O)C2CCCCC2)cc1C

InChI:

InChI=1/C21H25N3O3/c1-14-12-19(24-21(26)15-6-4-3-5-7-15)22-13-18(14)23-20(25)16-8-10-17(27-2)11-9-16/h8-13,15H,3-7H2,1-2H3,(H,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2259 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.67545	SlogP: 4.16972	Reactive groups: 0

Topological Properties
Globularity: 0.0176862	Sterimol/B1: 2.18871	Sterimol/B2: 2.80116	Sterimol/B3: 3.45443
Sterimol/B4: 7.61148	Sterimol/L: 22.4123

Surface and Volume Properties
Accessible surface: 666.302	Positive charged surface: 475.699	Negative charged surface: 190.604	Volume: 359.625
Hydrophobic surface: 574.582	Hydrophilic surface: 91.72

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.