MMsINC Database Search


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MMsINC code: MMs03227326

Type: Neutral
Formula: C₂₁H₃₃NO

SMILES:

O=C(N(CCCCCC)CCCCCC)\C=C\c1ccccc1

InChI:

InChI=1/C21H33NO/c1-3-5-7-12-18-22(19-13-8-6-4-2)21(23)17-16-20-14-10-9-11-15-20/h9-11,14-17H,3-8,12-13,18-19H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3265 kcal/mol

Physical Properties
Molecular Weight: 315.501 g/mol	logS: -6.08012	SlogP: 5.689	Reactive groups: 0

Topological Properties
Globularity: 0.0490453	Sterimol/B1: 2.15655	Sterimol/B2: 3.13377	Sterimol/B3: 3.67953
Sterimol/B4: 12.7622	Sterimol/L: 18.43

Surface and Volume Properties
Accessible surface: 687.436	Positive charged surface: 481.999	Negative charged surface: 205.436	Volume: 364.5
Hydrophobic surface: 616.788	Hydrophilic surface: 70.648

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.