MMsINC Database Search


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

MMsINC code: MMs03099948

Type: Ionized
Formula: C₁₅H₂₅N₃+2

SMILES:

[NH2+]1CCN(CC1)C1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C15H23N3/c1-2-4-14(5-3-1)12-17-9-6-15(13-17)18-10-7-16-8-11-18/h1-5,15-16H,6-13H2/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0525 kcal/mol

Physical Properties
Molecular Weight: 247.386 g/mol	logS: -1.37183	SlogP: -1.0108	Reactive groups: 0

Topological Properties
Globularity: 0.0619797	Sterimol/B1: 3.09432	Sterimol/B2: 3.50158	Sterimol/B3: 3.87811
Sterimol/B4: 3.90299	Sterimol/L: 16.3449

Surface and Volume Properties
Accessible surface: 512.141	Positive charged surface: 422.501	Negative charged surface: 89.6407	Volume: 272.25
Hydrophobic surface: 434.385	Hydrophilic surface: 77.756

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

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:

MMs03099947
PUBCHEM-ZINC04204023