MMsINC Database Search


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MMsINC code: MMs01466761

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C23H22N2O3/c1-14-10-11-18(15(2)12-14)25-21(26)13-28-23(27)22-16-6-3-4-8-19(16)24-20-9-5-7-17(20)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)=112.127 kcal/mol

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

Topological Properties
Globularity: 0.0903345	Sterimol/B1: 2.27343	Sterimol/B2: 5.05021	Sterimol/B3: 6.33106
Sterimol/B4: 6.75555	Sterimol/L: 17.7765

Surface and Volume Properties
Accessible surface: 681.773	Positive charged surface: 414.746	Negative charged surface: 261.618	Volume: 364.25
Hydrophobic surface: 591.081	Hydrophilic surface: 90.692

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.