MMsINC Database Search


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MMsINC code: MMs02356158

Type: Tautomer
Formula: C₁₈H₂₉N₃+2

SMILES:

[nH+]1c2c(ccc1NC(CCC[NH+](CC)CC)C)cccc2

InChI:

InChI=1/C18H27N3/c1-4-21(5-2)14-8-9-15(3)19-18-13-12-16-10-6-7-11-17(16)20-18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0827 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -3.31542	SlogP: 2.1592	Reactive groups: 0

Topological Properties
Globularity: 0.112179	Sterimol/B1: 2.53186	Sterimol/B2: 4.37117	Sterimol/B3: 5.98434
Sterimol/B4: 6.133	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 603.263	Positive charged surface: 434.358	Negative charged surface: 163.203	Volume: 326.25
Hydrophobic surface: 483.026	Hydrophilic surface: 120.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02356157
NCID-ZINC01733776