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MMsINC code: MMs01454899

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C23H26N2O3/c1-17(2)25(15-18-8-4-3-5-9-18)22(26)16-28-23(27)13-12-19-14-24-21-11-7-6-10-20(19)21/h3-11,14,17,24H,12-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.092 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.4888	SlogP: 4.34727	Reactive groups: 1

Topological Properties
Globularity: 0.0509827	Sterimol/B1: 2.43361	Sterimol/B2: 4.14794	Sterimol/B3: 5.48654
Sterimol/B4: 7.03183	Sterimol/L: 18.8471

Surface and Volume Properties
Accessible surface: 685.731	Positive charged surface: 422.628	Negative charged surface: 259.058	Volume: 382.75
Hydrophobic surface: 533.19	Hydrophilic surface: 152.541

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.