MMsINC Database Search


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MMsINC code: MMs01466759

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C23H22N2O3/c1-14-10-11-15(2)20(12-14)25-21(26)13-28-23(27)22-16-6-3-4-8-18(16)24-19-9-5-7-17(19)22/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.117 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.55956	SlogP: 4.13578	Reactive groups: 0

Topological Properties
Globularity: 0.110334	Sterimol/B1: 2.4335	Sterimol/B2: 3.86217	Sterimol/B3: 6.64812
Sterimol/B4: 7.7957	Sterimol/L: 16.7832

Surface and Volume Properties
Accessible surface: 670.423	Positive charged surface: 410.89	Negative charged surface: 254.41	Volume: 363.375
Hydrophobic surface: 586.461	Hydrophilic surface: 83.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.