MMsINC Database Search


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MMsINC code: MMs01608383

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C24H23NO3/c1-18(26)7-8-19-9-15-23(16-10-19)28-17-24(27)25-22-13-11-21(12-14-22)20-5-3-2-4-6-20/h2-6,9-16H,7-8,17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.39 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.11373	SlogP: 4.89267	Reactive groups: 1

Topological Properties
Globularity: 0.0174664	Sterimol/B1: 2.43545	Sterimol/B2: 3.66648	Sterimol/B3: 5.1252
Sterimol/B4: 5.15286	Sterimol/L: 24.8459

Surface and Volume Properties
Accessible surface: 703.716	Positive charged surface: 399.509	Negative charged surface: 293.757	Volume: 374.875
Hydrophobic surface: 610.441	Hydrophilic surface: 93.275

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

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Ions/Tautomers related molecules: no related molecules available.