MMsINC Database Search


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

MMsINC code: MMs00414522

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)C2CCN(CC2)C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C22H27N3O3/c1-3-28-20-10-8-18(9-11-20)23-21(26)17-12-14-25(15-13-17)22(27)24-19-6-4-16(2)5-7-19/h4-11,17H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2394 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -4.479	SlogP: 4.27632	Reactive groups: 0

Topological Properties
Globularity: 0.0336801	Sterimol/B1: 2.46659	Sterimol/B2: 3.01213	Sterimol/B3: 4.87749
Sterimol/B4: 6.00264	Sterimol/L: 23.7512

Surface and Volume Properties
Accessible surface: 701.145	Positive charged surface: 474.026	Negative charged surface: 227.119	Volume: 381.625
Hydrophobic surface: 606.297	Hydrophilic surface: 94.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.