MMsINC Database Search


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MMsINC code: MMs00932707

Type: Neutral
Formula: C₂₈H₄₄N₂

SMILES:

N(CCCC)(CCCC)c1cc(ccc1)-c1cc(N(CCCC)CCCC)ccc1

InChI:

InChI=1/C28H44N2/c1-5-9-19-29(20-10-6-2)27-17-13-15-25(23-27)26-16-14-18-28(24-26)30(21-11-7-3)22-12-8-4/h13-18,23-24H,5-12,19-22H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5412 kcal/mol

Physical Properties
Molecular Weight: 408.674 g/mol	logS: -7.84288	SlogP: 8.1668	Reactive groups: 0

Topological Properties
Globularity: 0.0391879	Sterimol/B1: 2.64281	Sterimol/B2: 4.42068	Sterimol/B3: 4.44581
Sterimol/B4: 10.6359	Sterimol/L: 20.345

Surface and Volume Properties
Accessible surface: 833.388	Positive charged surface: 582.148	Negative charged surface: 238.265	Volume: 478.375
Hydrophobic surface: 720.855	Hydrophilic surface: 112.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.