MMsINC Database Search


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MMsINC code: MMs01873610

Type: Tautomer
Formula: C₂₃H₂₆N₂

SMILES:

n1(c2C3N(CC(CC3)C)CCc2c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C23H26N2/c1-17-11-12-22-23-20(13-14-24(22)15-17)19-9-5-6-10-21(19)25(23)16-18-7-3-2-4-8-18/h2-10,17,22H,11-16H2,1H3/t17-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.929 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -4.50085	SlogP: 5.38057	Reactive groups: 0

Topological Properties
Globularity: 0.157961	Sterimol/B1: 3.11907	Sterimol/B2: 4.28519	Sterimol/B3: 5.39441
Sterimol/B4: 6.56822	Sterimol/L: 14.6636

Surface and Volume Properties
Accessible surface: 574.249	Positive charged surface: 382.298	Negative charged surface: 186.335	Volume: 349
Hydrophobic surface: 541.191	Hydrophilic surface: 33.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

search links for this molecule:

Parent related molecule:

MMs01873609
IBS-ZINC03999060