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MMsINC code: MMs02284905

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O=C(N)C1N(CCC1)C(=O)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H19N3O2/c15-11(9-10-5-2-1-3-6-10)14(19)17-8-4-7-12(17)13(16)18/h1-3,5-6,11-12H,4,7-9,15H2,(H2,16,18)/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8555 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.9844	SlogP: -0.68413	Reactive groups: 0

Topological Properties
Globularity: 0.103384	Sterimol/B1: 2.87378	Sterimol/B2: 4.07955	Sterimol/B3: 4.43941
Sterimol/B4: 4.77614	Sterimol/L: 14.4956

Surface and Volume Properties
Accessible surface: 494.974	Positive charged surface: 345.451	Negative charged surface: 149.523	Volume: 263.75
Hydrophobic surface: 326.495	Hydrophilic surface: 168.479

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

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:

MMs02284904
NCID-ZINC01643434