MMsINC Database Search


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MMsINC code: MMs00281615

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-16(2)10-13(11-17(3,4)20-16)19-15(22)14(21)18-12-8-6-5-7-9-12/h5-9,13,20H,10-11H2,1-4H3,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6833 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.36331	SlogP: 1.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0697246	Sterimol/B1: 2.00703	Sterimol/B2: 3.75281	Sterimol/B3: 5.58292
Sterimol/B4: 5.90411	Sterimol/L: 17.3584

Surface and Volume Properties
Accessible surface: 574.893	Positive charged surface: 379.32	Negative charged surface: 195.573	Volume: 318.375
Hydrophobic surface: 412.717	Hydrophilic surface: 162.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00281614
ASINEX-ZINC02943325