MMsINC Database Search


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MMsINC code: MMs00790414

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-16(17-7-3-2-4-8-17)15-20(24)22-19-10-6-5-9-18(19)21(25)23-11-13-26-14-12-23/h2-10,16H,11-15H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.139 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.1451	SlogP: 3.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0710744	Sterimol/B1: 2.87686	Sterimol/B2: 4.43144	Sterimol/B3: 4.75589
Sterimol/B4: 7.5703	Sterimol/L: 16.0941

Surface and Volume Properties
Accessible surface: 626.419	Positive charged surface: 417.156	Negative charged surface: 209.262	Volume: 349.625
Hydrophobic surface: 543.864	Hydrophilic surface: 82.555

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.