MMsINC Database Search


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MMsINC code: MMs02435901

Type: Neutral
Formula: C₁₉H₃₀N₂+2

SMILES:

[NH+](CCC(C(C)C)(C[NH3+])c1c2c(ccc1)cccc2)(C)C

InChI:

InChI=1/C19H28N2/c1-15(2)19(14-20,12-13-21(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11,15H,12-14,20H2,1-4H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.015 kcal/mol

Physical Properties
Molecular Weight: 286.463 g/mol	logS: -4.1468	SlogP: 1.5101	Reactive groups: 0

Topological Properties
Globularity: 0.250017	Sterimol/B1: 2.34228	Sterimol/B2: 4.40979	Sterimol/B3: 4.41063
Sterimol/B4: 9.28244	Sterimol/L: 13.3083

Surface and Volume Properties
Accessible surface: 554.541	Positive charged surface: 423.368	Negative charged surface: 124.178	Volume: 330.875
Hydrophobic surface: 416.832	Hydrophilic surface: 137.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules

MMs02435903
NCID-ZINC05064528