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MMsINC code: MMs02225419

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C(=O)C(NCC[NH3+])Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C15H21N3O2/c1-2-20-15(19)14(17-8-7-16)9-11-10-18-13-6-4-3-5-12(11)13/h3-6,10,14,17-18H,2,7-9,16H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4747 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.8791	SlogP: 0.47357	Reactive groups: 0

Topological Properties
Globularity: 0.230128	Sterimol/B1: 2.21158	Sterimol/B2: 3.65477	Sterimol/B3: 5.21926
Sterimol/B4: 10.2021	Sterimol/L: 13.69

Surface and Volume Properties
Accessible surface: 564.87	Positive charged surface: 414.967	Negative charged surface: 146.367	Volume: 283.125
Hydrophobic surface: 381.702	Hydrophilic surface: 183.168

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

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:

MMs02225418
NCID-ZINC01563643