MMsINC Database Search


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

MMsINC code: MMs00893910

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O(CC)c1ccc(NC(=O)N(C(C)c2cccnc2)CC[NH+](C)C)cc1

InChI:

InChI=1/C20H28N4O2/c1-5-26-19-10-8-18(9-11-19)22-20(25)24(14-13-23(3)4)16(2)17-7-6-12-21-15-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9853 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -2.41026	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.0991213	Sterimol/B1: 3.91403	Sterimol/B2: 4.65581	Sterimol/B3: 4.91473
Sterimol/B4: 5.4683	Sterimol/L: 19.1748

Surface and Volume Properties
Accessible surface: 636.592	Positive charged surface: 485.357	Negative charged surface: 151.235	Volume: 378.625
Hydrophobic surface: 515.749	Hydrophilic surface: 120.843

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

MMs00893909
CHEMDIV-ZINC02933979