MMsINC Database Search


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MMsINC code: MMs00939475

Type: Neutral
Formula: C₂₆H₃₇N

SMILES:

n1cc(ccc1-c1ccc(cc1)CCCCC)C1CCC(CC1)CCCC

InChI:

InChI=1/C26H37N/c1-3-5-7-9-22-12-16-24(17-13-22)26-19-18-25(20-27-26)23-14-10-21(11-15-23)8-6-4-2/h12-13,16-21,23H,3-11,14-15H2,1-2H3/t21-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1242 kcal/mol

Physical Properties
Molecular Weight: 363.589 g/mol	logS: -9.75213	SlogP: 7.94527	Reactive groups: 0

Topological Properties
Globularity: 0.0235617	Sterimol/B1: 2.84013	Sterimol/B2: 2.93303	Sterimol/B3: 4.17418
Sterimol/B4: 5.8815	Sterimol/L: 25.3802

Surface and Volume Properties
Accessible surface: 749.471	Positive charged surface: 548.354	Negative charged surface: 195.939	Volume: 412.625
Hydrophobic surface: 689.191	Hydrophilic surface: 60.28

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.