MMsINC Database Search


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MMsINC code: MMs03367651

Type: Neutral
Formula: C₂₂H₃₂N₄O+2

SMILES:

O(CC)c1ccccc1CNc1[n+](c2c([nH]1)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C22H30N4O/c1-4-25(5-2)15-16-26-20-13-9-8-12-19(20)24-22(26)23-17-18-11-7-10-14-21(18)27-6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0501 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -4.74581	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.243403	Sterimol/B1: 2.23271	Sterimol/B2: 2.90042	Sterimol/B3: 6.9259
Sterimol/B4: 11.1989	Sterimol/L: 15.2927

Surface and Volume Properties
Accessible surface: 642	Positive charged surface: 456.672	Negative charged surface: 185.328	Volume: 400.25
Hydrophobic surface: 526.201	Hydrophilic surface: 115.799

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.