MMsINC Database Search


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MMsINC code: MMs02729317

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

o1cccc1CN(C(=O)c1cc2CCOc2cc1)CCCc1ccccc1

InChI:

InChI=1/C23H23NO3/c25-23(20-10-11-22-19(16-20)12-15-27-22)24(17-21-9-5-14-26-21)13-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-11,14,16H,4,8,12-13,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.007 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.20988	SlogP: 4.75604	Reactive groups: 0

Topological Properties
Globularity: 0.069882	Sterimol/B1: 2.96859	Sterimol/B2: 4.06317	Sterimol/B3: 4.58163
Sterimol/B4: 9.52558	Sterimol/L: 15.4304

Surface and Volume Properties
Accessible surface: 634.699	Positive charged surface: 380.844	Negative charged surface: 253.855	Volume: 360.625
Hydrophobic surface: 581.781	Hydrophilic surface: 52.918

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.