MMsINC Database Search


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MMsINC code: MMs00196217

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

OC(C(O)(C)c1nc2c(n1C)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-22(26,21-24-19-15-9-10-16-20(19)25(21)2)23(27,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16,26-27H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.041 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.9619	SlogP: 4.6991	Reactive groups: 0

Topological Properties
Globularity: 0.47535	Sterimol/B1: 2.14818	Sterimol/B2: 5.3127	Sterimol/B3: 6.0264
Sterimol/B4: 7.73239	Sterimol/L: 12.7956

Surface and Volume Properties
Accessible surface: 554.305	Positive charged surface: 329.377	Negative charged surface: 224.928	Volume: 348.5
Hydrophobic surface: 489.311	Hydrophilic surface: 64.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.