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MMsINC code: MMs02039308

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O1CCOC1C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H21N3O2/c1-2-4-14-13(3-1)17-16(18-14)12-5-7-19(8-6-12)11-15-20-9-10-21-15/h1-4,12,15H,5-11H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7986 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.28672	SlogP: 0.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0720194	Sterimol/B1: 2.98888	Sterimol/B2: 3.14101	Sterimol/B3: 3.97773
Sterimol/B4: 5.8089	Sterimol/L: 16.0774

Surface and Volume Properties
Accessible surface: 541.937	Positive charged surface: 407.465	Negative charged surface: 134.472	Volume: 287.5
Hydrophobic surface: 458.81	Hydrophilic surface: 83.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02039307
IFLAB-ZINC04315240