MMsINC Database Search


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MMsINC code: MMs00426246

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C1N(c2cc(ccc2N1C)C[NH2+]C1CCCCCC1)C

InChI:

InChI=1/C17H25N3O/c1-19-15-10-9-13(11-16(15)20(2)17(19)21)12-18-14-7-5-3-4-6-8-14/h9-11,14,18H,3-8,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7143 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.09704	SlogP: 2.7452	Reactive groups: 0

Topological Properties
Globularity: 0.0527272	Sterimol/B1: 2.70591	Sterimol/B2: 2.78111	Sterimol/B3: 4.19038
Sterimol/B4: 6.43968	Sterimol/L: 16.6515

Surface and Volume Properties
Accessible surface: 558.087	Positive charged surface: 455.331	Negative charged surface: 102.756	Volume: 307.875
Hydrophobic surface: 490.807	Hydrophilic surface: 67.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00426245
ASINEX-ZINC04993763