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MMsINC code: MMs01653736

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(NCC1(N2CCCCC2)CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H30N2O/c26-22(21-12-11-19-9-3-4-10-20(19)17-21)24-18-23(13-5-1-6-14-23)25-15-7-2-8-16-25/h3-4,9-12,17H,1-2,5-8,13-16,18H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5172 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -5.53207	SlogP: 4.7584	Reactive groups: 0

Topological Properties
Globularity: 0.110832	Sterimol/B1: 3.2884	Sterimol/B2: 4.37687	Sterimol/B3: 5.73692
Sterimol/B4: 6.02907	Sterimol/L: 16.0032

Surface and Volume Properties
Accessible surface: 613.157	Positive charged surface: 410.169	Negative charged surface: 193.317	Volume: 368.375
Hydrophobic surface: 581.976	Hydrophilic surface: 31.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01653737
ENAMINE-ZINC06083686