MMsINC Database Search


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MMsINC code: MMs02311532

Type: Tautomer
Formula: C₂₀H₃₃N₃+2

SMILES:

[nH+]1ccc2c(cccc2)c1NCCC[NH+](CCCC)CCCC

InChI:

InChI=1/C20H31N3/c1-3-5-15-23(16-6-4-2)17-9-13-21-20-19-11-8-7-10-18(19)12-14-22-20/h7-8,10-12,14H,3-6,9,13,15-17H2,1-2H3,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0098 kcal/mol

Physical Properties
Molecular Weight: 315.505 g/mol	logS: -4.25162	SlogP: 2.941	Reactive groups: 0

Topological Properties
Globularity: 0.0947092	Sterimol/B1: 2.35718	Sterimol/B2: 4.86598	Sterimol/B3: 5.25907
Sterimol/B4: 9.20829	Sterimol/L: 18.7736

Surface and Volume Properties
Accessible surface: 670.969	Positive charged surface: 510.14	Negative charged surface: 150.05	Volume: 360.125
Hydrophobic surface: 548.947	Hydrophilic surface: 122.022

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

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Parent related molecule:

MMs02311531
NCID-ZINC01676312