MMsINC Database Search


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MMsINC code: MMs01179965

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)C1CCCCC1

InChI:

InChI=1/C21H24N2O3/c24-21(17-8-9-19-20(13-17)26-12-11-25-19)23(18-6-2-1-3-7-18)15-16-5-4-10-22-14-16/h4-5,8-10,13-14,18H,1-3,6-7,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=290.267 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.65552	SlogP: 4.0943	Reactive groups: 0

Topological Properties
Globularity: 0.0874081	Sterimol/B1: 2.46206	Sterimol/B2: 3.38946	Sterimol/B3: 4.31505
Sterimol/B4: 8.81695	Sterimol/L: 16.6825

Surface and Volume Properties
Accessible surface: 576.445	Positive charged surface: 428.558	Negative charged surface: 147.888	Volume: 337.625
Hydrophobic surface: 515.289	Hydrophilic surface: 61.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.