MMsINC Database Search


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MMsINC code: MMs02311815

Type: Ionized
Formula: C₁₅H₂₆N₃O+

SMILES:

O=C(Nc1ncccc1)C[NH+](CCCC)CCCC

InChI:

InChI=1/C15H25N3O/c1-3-5-11-18(12-6-4-2)13-15(19)17-14-9-7-8-10-16-14/h7-10H,3-6,11-13H2,1-2H3,(H,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5884 kcal/mol

Physical Properties
Molecular Weight: 264.393 g/mol	logS: -2.60199	SlogP: 1.5052	Reactive groups: 0

Topological Properties
Globularity: 0.110109	Sterimol/B1: 2.52984	Sterimol/B2: 3.41627	Sterimol/B3: 4.37864
Sterimol/B4: 10.5825	Sterimol/L: 14.6852

Surface and Volume Properties
Accessible surface: 584.37	Positive charged surface: 443.694	Negative charged surface: 140.675	Volume: 293.875
Hydrophobic surface: 476.504	Hydrophilic surface: 107.866

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:

MMs02311814
NCID-ZINC01676675