MMsINC Database Search


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MMsINC code: MMs02318425

Type: Ionized
Formula: C₁₄H₂₄N₃+

SMILES:

[NH+](CCCNC(=N)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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0097 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -2.46146	SlogP: 0.91637	Reactive groups: 0

Topological Properties
Globularity: 0.0529675	Sterimol/B1: 2.72672	Sterimol/B2: 2.98845	Sterimol/B3: 4.35792
Sterimol/B4: 5.84188	Sterimol/L: 15.7727

Surface and Volume Properties
Accessible surface: 532.95	Positive charged surface: 376.331	Negative charged surface: 156.619	Volume: 270.875
Hydrophobic surface: 415.348	Hydrophilic surface: 117.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02318423
NCID-ZINC01685207