MMsINC Database Search


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MMsINC code: MMs00311203

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C17H26N2O/c1-12-7-6-8-13(9-12)15(20)18-14-10-16(2,3)19-17(4,5)11-14/h6-9,14,19H,10-11H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7796 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.63309	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0972485	Sterimol/B1: 3.06703	Sterimol/B2: 3.51283	Sterimol/B3: 4.91617
Sterimol/B4: 5.67266	Sterimol/L: 15.3688

Surface and Volume Properties
Accessible surface: 545.123	Positive charged surface: 354.087	Negative charged surface: 191.035	Volume: 296.25
Hydrophobic surface: 431.606	Hydrophilic surface: 113.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00311204
ASINEX-ZINC04151802