MMsINC Database Search


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MMsINC code: MMs01173812

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.675 kcal/mol

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

Topological Properties
Globularity: 0.267261	Sterimol/B1: 2.24685	Sterimol/B2: 4.58426	Sterimol/B3: 8.05608
Sterimol/B4: 9.42422	Sterimol/L: 14.6651

Surface and Volume Properties
Accessible surface: 661.304	Positive charged surface: 475.865	Negative charged surface: 185.439	Volume: 396.125
Hydrophobic surface: 535.481	Hydrophilic surface: 125.823

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:

MMs01173811
COMGENEX-ZINC05091993