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MMsINC code: MMs01926439

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C23H25NO3/c1-15-7-6-12-24(13-15)14-19-20(25)11-10-18-22(26)21(16(2)27-23(18)19)17-8-4-3-5-9-17/h3-5,8-11,15,25H,6-7,12-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1983 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.03086	SlogP: 4.8968	Reactive groups: 1

Topological Properties
Globularity: 0.0734065	Sterimol/B1: 2.52606	Sterimol/B2: 3.20222	Sterimol/B3: 4.76183
Sterimol/B4: 8.27274	Sterimol/L: 16.53

Surface and Volume Properties
Accessible surface: 626.332	Positive charged surface: 410.328	Negative charged surface: 216.005	Volume: 360.625
Hydrophobic surface: 538.897	Hydrophilic surface: 87.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01926440
IBS-ZINC05163901