MMsINC Database Search


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

MMsINC code: MMs01805278

Type: Ionized
Formula: C₂₁H₂₃N₄O₃+

SMILES:

o1c2c(cc1C(=O)N1CC[NH+](CC1)CCNC(=O)c1ncccc1)cccc2

InChI:

InChI=1/C21H22N4O3/c26-20(17-6-3-4-8-22-17)23-9-10-24-11-13-25(14-12-24)21(27)19-15-16-5-1-2-7-18(16)28-19/h1-8,15H,9-14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9273 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -3.88086	SlogP: 0.5985	Reactive groups: 0

Topological Properties
Globularity: 0.0327917	Sterimol/B1: 3.0888	Sterimol/B2: 3.25544	Sterimol/B3: 3.39395
Sterimol/B4: 8.32346	Sterimol/L: 20.6742

Surface and Volume Properties
Accessible surface: 673.021	Positive charged surface: 458.62	Negative charged surface: 207.912	Volume: 369
Hydrophobic surface: 552.345	Hydrophilic surface: 120.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01805277
IBS-ZINC02214976