MMsINC Database Search


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MMsINC code: MMs00990134

Type: Neutral
Formula: C₂₃H₃₃N

SMILES:

n1cc(ccc1-c1ccc(cc1)CCCCCC)CCCCCC

InChI:

InChI=1/C23H33N/c1-3-5-7-9-11-20-13-16-22(17-14-20)23-18-15-21(19-24-23)12-10-8-6-4-2/h13-19H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8056 kcal/mol

Physical Properties
Molecular Weight: 323.524 g/mol	logS: -8.30851	SlogP: 6.99414	Reactive groups: 0

Topological Properties
Globularity: 0.0264759	Sterimol/B1: 2.06377	Sterimol/B2: 3.42859	Sterimol/B3: 3.86197
Sterimol/B4: 6.52253	Sterimol/L: 24.3149

Surface and Volume Properties
Accessible surface: 711.484	Positive charged surface: 517.992	Negative charged surface: 188.314	Volume: 376.5
Hydrophobic surface: 652.145	Hydrophilic surface: 59.339

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: 0

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Ions/Tautomers related molecules: no related molecules available.