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MMsINC code: MMs00635306

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCC2CCCC2)cc1

InChI:

InChI=1/C21H25NO2/c23-21(15-10-17-6-4-5-7-17)22-19-11-13-20(14-12-19)24-16-18-8-2-1-3-9-18/h1-3,8-9,11-14,17H,4-7,10,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.606 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -6.08844	SlogP: 5.4409	Reactive groups: 0

Topological Properties
Globularity: 0.0292244	Sterimol/B1: 2.69861	Sterimol/B2: 3.28432	Sterimol/B3: 3.45285
Sterimol/B4: 5.08972	Sterimol/L: 21.7539

Surface and Volume Properties
Accessible surface: 648.426	Positive charged surface: 432.222	Negative charged surface: 216.204	Volume: 339
Hydrophobic surface: 596.204	Hydrophilic surface: 52.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.