MMsINC Database Search


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

MMsINC code: MMs00101026

Type: Tautomer
Formula: C₂₁H₃₆N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CCCC1

InChI:

InChI=1/C21H33N3/c1-2-6-19(7-3-1)18-22-12-10-21(11-13-22)24-16-14-23(15-17-24)20-8-4-5-9-20/h1-3,6-7,20-21H,4-5,8-18H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.911 kcal/mol

Physical Properties
Molecular Weight: 330.54 g/mol	logS: -2.63608	SlogP: -0.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0701277	Sterimol/B1: 2.42755	Sterimol/B2: 3.4744	Sterimol/B3: 3.97413
Sterimol/B4: 7.0628	Sterimol/L: 18.4913

Surface and Volume Properties
Accessible surface: 639.11	Positive charged surface: 521.791	Negative charged surface: 117.319	Volume: 371.875
Hydrophobic surface: 586.339	Hydrophilic surface: 52.771

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:

MMs00101025
ASINEX-ZINC00257584