MMsINC Database Search


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MMsINC code: MMs02318423

Type: Neutral
Formula: C₁₄H₂₅N₃+2

SMILES:

[NH+](CCCNC(=[NH2+])c1ccccc1)(CC)CC

InChI:

InChI=1/C14H23N3/c1-3-17(4-2)12-8-11-16-14(15)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8738 kcal/mol

Physical Properties
Molecular Weight: 235.375 g/mol	logS: -2.43707	SlogP: -0.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0702893	Sterimol/B1: 2.72728	Sterimol/B2: 2.94098	Sterimol/B3: 4.48278
Sterimol/B4: 5.71255	Sterimol/L: 15.4745

Surface and Volume Properties
Accessible surface: 541.064	Positive charged surface: 403.76	Negative charged surface: 137.304	Volume: 272
Hydrophobic surface: 413.723	Hydrophilic surface: 127.341

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:

Ions/Tautomers related molecules

MMs02318425
NCID-ZINC01685207