MMsINC Database Search


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

MMsINC code: MMs03463353

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C22H27N5O2/c1-15(2)24-19-5-4-8-23-21(19)26-9-11-27(12-10-26)22(28)20-14-16-13-17(29-3)6-7-18(16)25-20/h4-8,13-15,24-25H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.794 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -3.29281	SlogP: 3.3542	Reactive groups: 0

Topological Properties
Globularity: 0.0902136	Sterimol/B1: 2.12166	Sterimol/B2: 3.01921	Sterimol/B3: 6.3054
Sterimol/B4: 7.10196	Sterimol/L: 19.5963

Surface and Volume Properties
Accessible surface: 690.415	Positive charged surface: 499.819	Negative charged surface: 184.345	Volume: 388.875
Hydrophobic surface: 574.463	Hydrophilic surface: 115.952

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.