MMsINC Database Search


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MMsINC code: MMs00503800

Type: Ionized
Formula: C₁₆H₂₆N₃O+

SMILES:

O=C(NC1CC([NH+](C)C(C1)(C)C)(C)C)c1ncccc1

InChI:

InChI=1/C16H25N3O/c1-15(2)10-12(11-16(3,4)19(15)5)18-14(20)13-8-6-7-9-17-13/h6-9,12H,10-11H2,1-5H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6272 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -2.16051	SlogP: 1.0457	Reactive groups: 0

Topological Properties
Globularity: 0.113062	Sterimol/B1: 2.03904	Sterimol/B2: 3.60942	Sterimol/B3: 5.68891
Sterimol/B4: 5.94005	Sterimol/L: 15.0856

Surface and Volume Properties
Accessible surface: 527.824	Positive charged surface: 382.576	Negative charged surface: 145.249	Volume: 297.5
Hydrophobic surface: 394.178	Hydrophilic surface: 133.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00503799
CHEMBLOCK-ZINC00269207