MMsINC Database Search


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MMsINC code: MMs02336870

Type: Neutral
Formula: C₂₁H₂₇N

SMILES:

N(Cc1ccccc1)(C1CCCCCCC1)c1ccccc1

InChI:

InChI=1/C21H27N/c1-2-8-14-20(15-9-3-1)22(21-16-10-5-11-17-21)18-19-12-6-4-7-13-19/h4-7,10-13,16-17,20H,1-3,8-9,14-15,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.114 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -5.58177	SlogP: 6.0725	Reactive groups: 0

Topological Properties
Globularity: 0.202112	Sterimol/B1: 2.67932	Sterimol/B2: 3.50889	Sterimol/B3: 4.47679
Sterimol/B4: 9.65725	Sterimol/L: 12.8444

Surface and Volume Properties
Accessible surface: 531.438	Positive charged surface: 348.143	Negative charged surface: 183.295	Volume: 324.75
Hydrophobic surface: 522.622	Hydrophilic surface: 8.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.