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MMsINC code: MMs01931170

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O(CCCn1c2c(nc1CN1CCCCC1)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H29N3O2/c1-27-21-12-5-6-13-22(21)28-17-9-16-26-20-11-4-3-10-19(20)24-23(26)18-25-14-7-2-8-15-25/h3-6,10-13H,2,7-9,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7375 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.25288	SlogP: 5.0327	Reactive groups: 0

Topological Properties
Globularity: 0.160324	Sterimol/B1: 2.4237	Sterimol/B2: 5.90052	Sterimol/B3: 7.02139
Sterimol/B4: 7.42287	Sterimol/L: 16.5573

Surface and Volume Properties
Accessible surface: 687.06	Positive charged surface: 497.965	Negative charged surface: 189.095	Volume: 389.625
Hydrophobic surface: 651.678	Hydrophilic surface: 35.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01931171
IBS-ZINC05209364