MMsINC Database Search


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

MMsINC code: MMs00681039

Type: Tautomer
Formula: C₂₅H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccc(cc1)CC)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H35N3/c1-2-22-8-10-24(11-9-22)21-27-16-18-28(19-17-27)25-12-14-26(15-13-25)20-23-6-4-3-5-7-23/h3-11,25H,2,12-21H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.782 kcal/mol

Physical Properties
Molecular Weight: 380.6 g/mol	logS: -4.4372	SlogP: 0.31267	Reactive groups: 0

Topological Properties
Globularity: 0.0624901	Sterimol/B1: 3.63232	Sterimol/B2: 3.81815	Sterimol/B3: 3.99498
Sterimol/B4: 7.75359	Sterimol/L: 19.9787

Surface and Volume Properties
Accessible surface: 726.526	Positive charged surface: 559.151	Negative charged surface: 167.375	Volume: 428.5
Hydrophobic surface: 644.789	Hydrophilic surface: 81.737

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:

MMs00681038
CHEMBRIDGE-ZINC01177793