MMsINC Database Search


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MMsINC code: MMs03683624

Type: Neutral
Formula: C₂₂H₂₈N₄O+2

SMILES:

O(C)c1ccc(cc1)-c1n(c2[n+](c1)c1c([nH]2)cccc1)CC[NH2+]C(C)(C)
C

InChI:

InChI=1/C22H26N4O/c1-22(2,3)23-13-14-25-20(16-9-11-17(27-4)12-10-16)15-26-19-8-6-5-7-18(19)24-21(25)26/h5-12,15,23H,13-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9766 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.53083	SlogP: 3.012	Reactive groups: 0

Topological Properties
Globularity: 0.0926578	Sterimol/B1: 2.29597	Sterimol/B2: 2.61652	Sterimol/B3: 4.83264
Sterimol/B4: 10.5951	Sterimol/L: 16.3971

Surface and Volume Properties
Accessible surface: 662.543	Positive charged surface: 495.588	Negative charged surface: 166.955	Volume: 379.875
Hydrophobic surface: 520.514	Hydrophilic surface: 142.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

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Ions/Tautomers related molecules: no related molecules available.