MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02290084

Type: Tautomer
Formula: C₁₄H₂₈N₃+3

SMILES:

[NH+](Cc1ccccc1)(CCCC[NH3+])CCC[NH3+]

InChI:

InChI=1/C14H25N3/c15-9-4-5-11-17(12-6-10-16)13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13,15-16H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6349 kcal/mol

Physical Properties
Molecular Weight: 238.399 g/mol	logS: -1.17119	SlogP: -1.008	Reactive groups: 0

Topological Properties
Globularity: 0.12497	Sterimol/B1: 2.097	Sterimol/B2: 2.91292	Sterimol/B3: 4.7011
Sterimol/B4: 9.78395	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 554.761	Positive charged surface: 466.38	Negative charged surface: 88.381	Volume: 279.625
Hydrophobic surface: 376.385	Hydrophilic surface: 178.376

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:

Parent related molecule:

MMs02290083
NCID-ZINC01650373