MMsINC Database Search


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MMsINC code: MMs01391900

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H21N3O/c1-12-11-14(13-7-4-5-8-15(13)18-12)16(20)17-9-6-10-19(2)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8703 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.50821	SlogP: 0.80762	Reactive groups: 0

Topological Properties
Globularity: 0.0563041	Sterimol/B1: 1.969	Sterimol/B2: 3.70029	Sterimol/B3: 4.01655
Sterimol/B4: 8.93416	Sterimol/L: 16.4307

Surface and Volume Properties
Accessible surface: 556.45	Positive charged surface: 420.218	Negative charged surface: 131.09	Volume: 290.125
Hydrophobic surface: 441.694	Hydrophilic surface: 114.756

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:

MMs01391899
ENAMINE-ZINC03354697