MMsINC Database Search


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MMsINC code: MMs02619422

Type: Neutral
Formula: C₂₂H₂₆N₄O₂+2

SMILES:

O1c2cc(ccc2OC1)-c1[nH]c2[n+](c1)c1c(n2CC[NH+](CC)CC)cccc1

InChI:

InChI=1/C22H24N4O2/c1-3-24(4-2)11-12-25-18-7-5-6-8-19(18)26-14-17(23-22(25)26)16-9-10-20-21(13-16)28-15-27-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5961 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -5.23929	SlogP: 2.2949	Reactive groups: 0

Topological Properties
Globularity: 0.0843627	Sterimol/B1: 2.35122	Sterimol/B2: 4.72488	Sterimol/B3: 5.1352
Sterimol/B4: 9.49965	Sterimol/L: 17.0092

Surface and Volume Properties
Accessible surface: 680.026	Positive charged surface: 488.203	Negative charged surface: 191.823	Volume: 379.625
Hydrophobic surface: 514.591	Hydrophilic surface: 165.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.