MMsINC Database Search


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MMsINC code: MMs00031107

Type: Neutral
Formula: C₂₁H₃₁NO₂

SMILES:

O(C)c1cc(c2c(CC(CC2)C(C(=O)NC2CCCC2)C)c1C)C

InChI:

InChI=1/C21H31NO2/c1-13-11-20(24-4)15(3)19-12-16(9-10-18(13)19)14(2)21(23)22-17-7-5-6-8-17/h11,14,16-17H,5-10,12H2,1-4H3,(H,22,23)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6165 kcal/mol

Physical Properties
Molecular Weight: 329.484 g/mol	logS: -4.71918	SlogP: 4.11178	Reactive groups: 0

Topological Properties
Globularity: 0.0474636	Sterimol/B1: 2.82011	Sterimol/B2: 2.98471	Sterimol/B3: 3.82592
Sterimol/B4: 7.36851	Sterimol/L: 17.1942

Surface and Volume Properties
Accessible surface: 616.388	Positive charged surface: 467.263	Negative charged surface: 149.125	Volume: 348.875
Hydrophobic surface: 569.999	Hydrophilic surface: 46.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.