MMsINC Database Search


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MMsINC code: MMs02206620

Type: Tautomer
Formula: C₂₂H₂₆N₂

SMILES:

n1(c2c(CCCC2CCCN)c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C22H26N2/c23-15-7-11-18-10-6-13-20-19-12-4-5-14-21(19)24(22(18)20)16-17-8-2-1-3-9-17/h1-5,8-9,12,14,18H,6-7,10-11,13,15-16,23H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2098 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -4.39496	SlogP: 5.11477	Reactive groups: 0

Topological Properties
Globularity: 0.223662	Sterimol/B1: 2.26072	Sterimol/B2: 2.50594	Sterimol/B3: 5.654
Sterimol/B4: 9.76013	Sterimol/L: 14.9268

Surface and Volume Properties
Accessible surface: 575.806	Positive charged surface: 391.871	Negative charged surface: 178.736	Volume: 339.25
Hydrophobic surface: 497.012	Hydrophilic surface: 78.794

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

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

search links for this molecule:

Parent related molecule:

MMs02206619
NANOSIN-ZINC04420949