MMsINC Database Search


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

MMsINC code: MMs02818043

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(C(CCc1[nH]c2c(cccc2)c1CC(=O)NCCc1n(cnc1)C)(C)C)C

InChI:

InChI=1/C22H30N4O2/c1-22(2,28-4)11-9-20-18(17-7-5-6-8-19(17)25-20)13-21(27)24-12-10-16-14-23-15-26(16)3/h5-8,14-15,25H,9-13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0966 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.54968	SlogP: 3.51951	Reactive groups: 0

Topological Properties
Globularity: 0.0781866	Sterimol/B1: 2.48933	Sterimol/B2: 3.10248	Sterimol/B3: 4.65985
Sterimol/B4: 11.3572	Sterimol/L: 15.8092

Surface and Volume Properties
Accessible surface: 715.532	Positive charged surface: 542.758	Negative charged surface: 169.227	Volume: 392
Hydrophobic surface: 594.881	Hydrophilic surface: 120.651

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.