MMsINC Database Search


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MMsINC code: MMs00338363

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CCC)c1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C21H24N2O3/c1-3-12-26-18-10-8-17(9-11-18)23-14-16(13-20(23)24)21(25)22-19-7-5-4-6-15(19)2/h4-11,16H,3,12-14H2,1-2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1926 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.00448	SlogP: 3.77542	Reactive groups: 0

Topological Properties
Globularity: 0.0473182	Sterimol/B1: 3.09095	Sterimol/B2: 4.15822	Sterimol/B3: 5.21144
Sterimol/B4: 6.35774	Sterimol/L: 20.133

Surface and Volume Properties
Accessible surface: 653.559	Positive charged surface: 418.038	Negative charged surface: 235.522	Volume: 351.875
Hydrophobic surface: 567.206	Hydrophilic surface: 86.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.