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MMsINC code: MMs01031154

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C16H22N4O2/c1-19(2)9-7-17-15(21)11-5-6-13-12(10-11)18-16(22)14-4-3-8-20(13)14/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,17,21)(H,18,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5886 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.23523	SlogP: -0.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0312278	Sterimol/B1: 3.17154	Sterimol/B2: 3.65207	Sterimol/B3: 3.83046
Sterimol/B4: 5.00483	Sterimol/L: 17.8958

Surface and Volume Properties
Accessible surface: 566.163	Positive charged surface: 450.987	Negative charged surface: 115.176	Volume: 301.625
Hydrophobic surface: 390.516	Hydrophilic surface: 175.647

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:

MMs01031153
CHEMDIV-ZINC06803985