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MMsINC code: MMs00484887

Type: Ionized
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C[NH3+]

InChI:

InChI=1/C17H19N3O2/c18-11-16(21)20-9-3-6-15(20)17(22)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2,(H,19,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7937 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.75078	SlogP: 1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.0581207	Sterimol/B1: 3.24986	Sterimol/B2: 3.49921	Sterimol/B3: 4.15191
Sterimol/B4: 5.37957	Sterimol/L: 16.4412

Surface and Volume Properties
Accessible surface: 567.269	Positive charged surface: 378.833	Negative charged surface: 176.505	Volume: 293.25
Hydrophobic surface: 431.627	Hydrophilic surface: 135.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00484886
BACHEM-ZINC04899437