MMsINC Database Search


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MMsINC code: MMs03022806

Type: Ionized
Formula: C₁₈H₃₄N₃+

SMILES:

[NH+](CCN(CCCCCC)c1ncccc1C)(CC)CC

InChI:

InChI=1/C18H33N3/c1-5-8-9-10-14-21(16-15-20(6-2)7-3)18-17(4)12-11-13-19-18/h11-13H,5-10,14-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8306 kcal/mol

Physical Properties
Molecular Weight: 292.491 g/mol	logS: -3.12844	SlogP: 2.70142	Reactive groups: 0

Topological Properties
Globularity: 0.104265	Sterimol/B1: 3.96665	Sterimol/B2: 4.46291	Sterimol/B3: 4.68323
Sterimol/B4: 8.72925	Sterimol/L: 17.2423

Surface and Volume Properties
Accessible surface: 645.407	Positive charged surface: 508.517	Negative charged surface: 136.89	Volume: 347
Hydrophobic surface: 555.476	Hydrophilic surface: 89.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03022805
PUBCHEM-ZINC03614924