MMsINC Database Search


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MMsINC code: MMs00658685

Type: Neutral
Formula: C₂₄H₃₃NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C24H33NO2/c1-5-16-25(17-6-2)24(26)18-23(20-10-8-7-9-11-20)21-12-14-22(15-13-21)27-19(3)4/h7-15,19,23H,5-6,16-18H2,1-4H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8736 kcal/mol

Physical Properties
Molecular Weight: 367.533 g/mol	logS: -4.77363	SlogP: 5.6444	Reactive groups: 0

Topological Properties
Globularity: 0.150223	Sterimol/B1: 2.51341	Sterimol/B2: 5.30146	Sterimol/B3: 6.96946
Sterimol/B4: 7.56009	Sterimol/L: 18.1335

Surface and Volume Properties
Accessible surface: 708.612	Positive charged surface: 484.243	Negative charged surface: 224.37	Volume: 401.875
Hydrophobic surface: 605.042	Hydrophilic surface: 103.57

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.