MMsINC Database Search


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MMsINC code: MMs00664553

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-18(2)26-21-13-11-20(12-14-21)22(19-9-5-3-6-10-19)17-23(25)24-15-7-4-8-16-24/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3233 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -4.46982	SlogP: 5.0083	Reactive groups: 0

Topological Properties
Globularity: 0.11599	Sterimol/B1: 3.16136	Sterimol/B2: 4.78078	Sterimol/B3: 5.9821
Sterimol/B4: 7.00955	Sterimol/L: 17.3992

Surface and Volume Properties
Accessible surface: 661.373	Positive charged surface: 460.429	Negative charged surface: 200.943	Volume: 371.625
Hydrophobic surface: 595.481	Hydrophilic surface: 65.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.