MMsINC Database Search


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MMsINC code: MMs01038366

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

o1cccc1CN(Cc1ccc(cc1)C)C(=O)COc1c(cc(cc1C)C)C

InChI:

InChI=1/C24H27NO3/c1-17-7-9-21(10-8-17)14-25(15-22-6-5-11-27-22)23(26)16-28-24-19(3)12-18(2)13-20(24)4/h5-13H,14-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6009 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -6.05799	SlogP: 5.65388	Reactive groups: 0

Topological Properties
Globularity: 0.0768112	Sterimol/B1: 2.64073	Sterimol/B2: 2.84323	Sterimol/B3: 4.67772
Sterimol/B4: 10.6478	Sterimol/L: 17.6889

Surface and Volume Properties
Accessible surface: 685.069	Positive charged surface: 399.267	Negative charged surface: 285.801	Volume: 391.875
Hydrophobic surface: 637.938	Hydrophilic surface: 47.131

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

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.