MMsINC Database Search


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

MMsINC code: MMs01845467

Type: Ionized
Formula: C₂₂H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C[NH+](Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.03146 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -4.009	SlogP: 2.636	Reactive groups: 0

Topological Properties
Globularity: 0.229622	Sterimol/B1: 2.75944	Sterimol/B2: 5.29474	Sterimol/B3: 6.53968
Sterimol/B4: 7.73202	Sterimol/L: 14.8144

Surface and Volume Properties
Accessible surface: 655.184	Positive charged surface: 441.077	Negative charged surface: 214.107	Volume: 386.625
Hydrophobic surface: 521.994	Hydrophilic surface: 133.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01845466
IBS-ZINC02369053