MMsINC Database Search


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MMsINC code: MMs00395777

Type: Tautomer
Formula: C₂₂H₂₄N₂

SMILES:

N(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCN

InChI:

InChI=1/C22H24N2/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,24H,10,17-18,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.455 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -4.55431	SlogP: 4.2284	Reactive groups: 0

Topological Properties
Globularity: 0.492824	Sterimol/B1: 2.49858	Sterimol/B2: 4.36891	Sterimol/B3: 6.82206
Sterimol/B4: 9.48528	Sterimol/L: 14.3187

Surface and Volume Properties
Accessible surface: 586.734	Positive charged surface: 374.96	Negative charged surface: 211.774	Volume: 337.375
Hydrophobic surface: 514.985	Hydrophilic surface: 71.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00395776
ASINEX-ZINC04891095