MMsINC Database Search


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MMsINC code: MMs02343096

Type: Neutral
Formula: C₁₃H₂₅N₃+2

SMILES:

[NH+](CC(C[NH+](C)C)c1nc(ccc1)C)(C)C

InChI:

InChI=1/C13H23N3/c1-11-7-6-8-13(14-11)12(9-15(2)3)10-16(4)5/h6-8,12H,9-10H2,1-5H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3917 kcal/mol

Physical Properties
Molecular Weight: 223.364 g/mol	logS: -0.24964	SlogP: -1.23738	Reactive groups: 0

Topological Properties
Globularity: 0.138693	Sterimol/B1: 2.85276	Sterimol/B2: 4.30739	Sterimol/B3: 5.30974
Sterimol/B4: 5.36079	Sterimol/L: 13.1602

Surface and Volume Properties
Accessible surface: 480.439	Positive charged surface: 411.235	Negative charged surface: 69.2034	Volume: 259.875
Hydrophobic surface: 390.449	Hydrophilic surface: 89.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs02343097
NCID-ZINC01717676