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MMsINC code: MMs02386878

Type: Ionized
Formula: C₁₇H₂₀N₃O+

SMILES:

OCC[NH2+]CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C17H19N3O/c21-12-11-18-9-10-19-17-13-5-1-3-7-15(13)20-16-8-4-2-6-14(16)17/h1-8,18,21H,9-12H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4456 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -3.15657	SlogP: 1.3556	Reactive groups: 0

Topological Properties
Globularity: 0.0504523	Sterimol/B1: 2.60532	Sterimol/B2: 3.08101	Sterimol/B3: 3.17499
Sterimol/B4: 9.75118	Sterimol/L: 15.1661

Surface and Volume Properties
Accessible surface: 548.793	Positive charged surface: 382.739	Negative charged surface: 156.852	Volume: 289.25
Hydrophobic surface: 425.959	Hydrophilic surface: 122.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02386877
NCID-ZINC04428560