MMsINC Database Search


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MMsINC code: MMs00671672

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C21H24N2O3/c1-26-17-11-7-8-15(14-17)20(24)23-19-13-6-5-12-18(19)21(25)22-16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8084 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.02252	SlogP: 4.01	Reactive groups: 0

Topological Properties
Globularity: 0.0409313	Sterimol/B1: 3.00972	Sterimol/B2: 3.02304	Sterimol/B3: 3.75548
Sterimol/B4: 9.41894	Sterimol/L: 17.8899

Surface and Volume Properties
Accessible surface: 636.194	Positive charged surface: 436.795	Negative charged surface: 199.398	Volume: 348.875
Hydrophobic surface: 572.658	Hydrophilic surface: 63.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.