MMsINC Database Search


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MMsINC code: MMs00175703

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H24N2O3/c1-26-20-10-8-15(12-21(20)27-2)22(25)23-13-14-7-9-19-17(11-14)16-5-3-4-6-18(16)24-19/h7-12,24H,3-6,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6782 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.77838	SlogP: 4.26024	Reactive groups: 0

Topological Properties
Globularity: 0.0804849	Sterimol/B1: 2.14878	Sterimol/B2: 3.91831	Sterimol/B3: 5.28155
Sterimol/B4: 8.27956	Sterimol/L: 18.9956

Surface and Volume Properties
Accessible surface: 664.587	Positive charged surface: 495.837	Negative charged surface: 162.325	Volume: 358.625
Hydrophobic surface: 571.296	Hydrophilic surface: 93.291

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.