MMsINC Database Search


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MMsINC code: MMs00922730

Type: Ionized
Formula: C₁₇H₂₄N₃+

SMILES:

[NH+](CCCNc1c2CCCc2nc2c1cccc2)(C)C

InChI:

InChI=1/C17H23N3/c1-20(2)12-6-11-18-17-13-7-3-4-9-15(13)19-16-10-5-8-14(16)17/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1883 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -2.41874	SlogP: 1.66994	Reactive groups: 0

Topological Properties
Globularity: 0.0411452	Sterimol/B1: 2.48936	Sterimol/B2: 3.80065	Sterimol/B3: 4.72767
Sterimol/B4: 7.31657	Sterimol/L: 15.4215

Surface and Volume Properties
Accessible surface: 546.941	Positive charged surface: 430.901	Negative charged surface: 110.855	Volume: 295.875
Hydrophobic surface: 458.375	Hydrophilic surface: 88.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00922728
CHEMDIV-ZINC04009000