MMsINC Database Search


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MMsINC code: MMs01894603

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O/c1-2-18-7-9-19(10-8-18)12-16(20)14-11-17-15-6-4-3-5-13(14)15/h3-6,11,17H,2,7-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7133 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.22713	SlogP: 0.571	Reactive groups: 0

Topological Properties
Globularity: 0.0399685	Sterimol/B1: 2.33884	Sterimol/B2: 3.42661	Sterimol/B3: 4.41293
Sterimol/B4: 5.24741	Sterimol/L: 17.5394

Surface and Volume Properties
Accessible surface: 534.518	Positive charged surface: 382.114	Negative charged surface: 146.422	Volume: 283.875
Hydrophobic surface: 415.827	Hydrophilic surface: 118.691

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:

MMs01894602
IBS-ZINC04807557