MMsINC Database Search


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

MMsINC code: MMs00052085

Type: Tautomer
Formula: C₁₃H₂₄N₃+3

SMILES:

[NH3+]C(C[NH+]1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C13H21N3/c1-15-7-9-16(10-8-15)11-13(14)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3/p+3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.675 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -0.92125	SlogP: -2.5217	Reactive groups: 0

Topological Properties
Globularity: 0.0960445	Sterimol/B1: 2.87476	Sterimol/B2: 3.44819	Sterimol/B3: 4.28916
Sterimol/B4: 4.3395	Sterimol/L: 15.2652

Surface and Volume Properties
Accessible surface: 484.659	Positive charged surface: 403.945	Negative charged surface: 80.7147	Volume: 253.625
Hydrophobic surface: 362.575	Hydrophilic surface: 122.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00052084
APOLLO-ZINC02386722