MMsINC Database Search


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MMsINC code: MMs02796005

Type: Ionized
Formula: C₁₇H₂₂N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NC(CC(C)(C)C)(C)C)ccc1

InChI:

InChI=1/C17H23N3O2/c1-16(2,3)9-17(4,5)20-14-13-11(15(21)22)7-6-8-12(13)18-10-19-14/h6-8,10H,9H2,1-5H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7474 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -5.20105	SlogP: 2.62	Reactive groups: 0

Topological Properties
Globularity: 0.169166	Sterimol/B1: 2.39061	Sterimol/B2: 4.03463	Sterimol/B3: 6.0682
Sterimol/B4: 6.14781	Sterimol/L: 13.7389

Surface and Volume Properties
Accessible surface: 516.397	Positive charged surface: 331.579	Negative charged surface: 179.359	Volume: 305.25
Hydrophobic surface: 341.871	Hydrophilic surface: 174.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02796004
PUBCHEM-ZINC01293126