MMsINC Database Search


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MMsINC code: MMs00391161

Type: Ionized
Formula: C₂₂H₂₉N₆O+

SMILES:

O(C)c1ccc(cc1)C(N1CC[NH+](CC1)CC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-9-11-20(29-2)12-10-19)22-23-24-25-28(22)17-18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.186 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -2.86847	SlogP: 1.4017	Reactive groups: 0

Topological Properties
Globularity: 0.221965	Sterimol/B1: 3.49899	Sterimol/B2: 3.75462	Sterimol/B3: 6.75461
Sterimol/B4: 9.74114	Sterimol/L: 15.7356

Surface and Volume Properties
Accessible surface: 670.435	Positive charged surface: 467.559	Negative charged surface: 169.578	Volume: 403.625
Hydrophobic surface: 573.509	Hydrophilic surface: 96.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00391160
ASINEX-ZINC04873338