MMsINC Database Search


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

MMsINC code: MMs00430387

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCc2c(C1)cccc2)C(C)C

InChI:

InChI=1/C22H25N3O3/c1-15(2)28-22(27)20-12-19-18(9-10-23(19)3)25(20)14-21(26)24-11-8-16-6-4-5-7-17(16)13-24/h4-7,9-10,12,15H,8,11,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4218 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.08224	SlogP: 4.02187	Reactive groups: 0

Topological Properties
Globularity: 0.128745	Sterimol/B1: 2.56615	Sterimol/B2: 3.1152	Sterimol/B3: 5.24972
Sterimol/B4: 10.4877	Sterimol/L: 16.3088

Surface and Volume Properties
Accessible surface: 649.823	Positive charged surface: 416.404	Negative charged surface: 233.419	Volume: 376.125
Hydrophobic surface: 534.596	Hydrophilic surface: 115.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.