MMsINC Database Search


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MMsINC code: MMs02851800

Type: Neutral
Formula: C₂₃H₂₉N

SMILES:

N1(CCCCC1)CCCC1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C23H29N/c1-6-16-24(17-7-1)18-8-13-23-21-11-4-2-9-19(21)14-15-20-10-3-5-12-22(20)23/h2-5,9-12,23H,1,6-8,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.373 kcal/mol

Physical Properties
Molecular Weight: 319.492 g/mol	logS: -5.2772	SlogP: 5.18314	Reactive groups: 0

Topological Properties
Globularity: 0.254612	Sterimol/B1: 2.40926	Sterimol/B2: 3.64635	Sterimol/B3: 4.89663
Sterimol/B4: 10.1812	Sterimol/L: 13.055

Surface and Volume Properties
Accessible surface: 582.95	Positive charged surface: 416.353	Negative charged surface: 166.597	Volume: 347.5
Hydrophobic surface: 580.31	Hydrophilic surface: 2.6400000000001

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:

Ions/Tautomers related molecules

MMs02851801
PUBCHEM-ZINC02015456