MMsINC Database Search


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MMsINC code: MMs00674951

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

Oc1cc(C)c(cc1C(CC(=O)N(CCC)CCC)c1ccccc1)C

InChI:

InChI=1/C23H31NO2/c1-5-12-24(13-6-2)23(26)16-20(19-10-8-7-9-11-19)21-14-17(3)18(4)15-22(21)25/h7-11,14-15,20,25H,5-6,12-13,16H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7406 kcal/mol

Physical Properties
Molecular Weight: 353.506 g/mol	logS: -4.65472	SlogP: 5.17964	Reactive groups: 0

Topological Properties
Globularity: 0.153282	Sterimol/B1: 2.31298	Sterimol/B2: 4.14048	Sterimol/B3: 5.05872
Sterimol/B4: 11.2245	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 665.452	Positive charged surface: 445.466	Negative charged surface: 219.986	Volume: 380.75
Hydrophobic surface: 566.69	Hydrophilic surface: 98.762

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

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.