MMsINC Database Search


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MMsINC code: MMs01030389

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2

InChI:

InChI=1/C23H22N2O3/c1-16-8-10-17(11-9-16)15-25-21-7-3-2-6-19(21)20(22(25)23(26)27)14-24-13-18-5-4-12-28-18/h2-12,24H,13-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6811 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.1929	SlogP: 5.37822	Reactive groups: 0

Topological Properties
Globularity: 0.0727328	Sterimol/B1: 2.38116	Sterimol/B2: 3.60996	Sterimol/B3: 5.29766
Sterimol/B4: 7.71217	Sterimol/L: 18.7706

Surface and Volume Properties
Accessible surface: 657.246	Positive charged surface: 371.102	Negative charged surface: 281.012	Volume: 369.375
Hydrophobic surface: 542.995	Hydrophilic surface: 114.251

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.