MMsINC Database Search


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MMsINC code: MMs02298209

Type: Tautomer
Formula: C₁₇H₂₅N₃+2

SMILES:

[nH+]1c2c(c3c(CCCC3)c1NCC[NH+](C)C)cccc2

InChI:

InChI=1/C17H23N3/c1-20(2)12-11-18-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)19-17/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6382 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -3.49304	SlogP: 1.08904	Reactive groups: 0

Topological Properties
Globularity: 0.042229	Sterimol/B1: 2.28815	Sterimol/B2: 4.07073	Sterimol/B3: 5.33093
Sterimol/B4: 6.81583	Sterimol/L: 15.1046

Surface and Volume Properties
Accessible surface: 552.054	Positive charged surface: 442.386	Negative charged surface: 104.362	Volume: 293.875
Hydrophobic surface: 458.274	Hydrophilic surface: 93.78

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

MMs02298208
NCID-ZINC01661062