MMsINC Database Search


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

MMsINC code: MMs01173814

Type: Ionized
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCC[NH+](C)C)C

InChI:

InChI=1/C22H28N4O2/c1-5-28-20-13-9-8-12-19(20)26-21(16(2)23-14-15-25(3)4)24-18-11-7-6-10-17(18)22(26)27/h6-13,16,23H,5,14-15H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.828 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -4.25456	SlogP: 1.8983	Reactive groups: 0

Topological Properties
Globularity: 0.261693	Sterimol/B1: 2.11902	Sterimol/B2: 3.42674	Sterimol/B3: 8.72011
Sterimol/B4: 9.76158	Sterimol/L: 15.6618

Surface and Volume Properties
Accessible surface: 696.741	Positive charged surface: 505.75	Negative charged surface: 190.99	Volume: 398
Hydrophobic surface: 561.218	Hydrophilic surface: 135.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01173813
COMGENEX-ZINC05091998