MMsINC Database Search


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MMsINC code: MMs02308028

Type: Tautomer
Formula: C₂₃H₂₈N₂

SMILES:

n1(CCCN(CC)CC)c(ccc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H28N2/c1-3-24(4-2)18-11-19-25-22(20-12-7-5-8-13-20)16-17-23(25)21-14-9-6-10-15-21/h5-10,12-17H,3-4,11,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.951 kcal/mol

Physical Properties
Molecular Weight: 332.491 g/mol	logS: -5.26655	SlogP: 5.8204	Reactive groups: 0

Topological Properties
Globularity: 0.118047	Sterimol/B1: 2.17451	Sterimol/B2: 5.16241	Sterimol/B3: 5.92219
Sterimol/B4: 9.36969	Sterimol/L: 12.5662

Surface and Volume Properties
Accessible surface: 612.815	Positive charged surface: 371.48	Negative charged surface: 241.334	Volume: 365.5
Hydrophobic surface: 558.726	Hydrophilic surface: 54.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02308027
NCID-ZINC01671918