MMsINC Database Search


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MMsINC code: MMs03793348

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(CC)c1ccc(cc1OC)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C

InChI:

InChI=1/C23H23N3O3/c1-5-29-19-11-10-15(12-20(19)28-4)22-17(13-24)23(25)26-14(2)21(22)16-8-6-7-9-18(16)27-3/h6-12H,5H2,1-4H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.03 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -6.15431	SlogP: 4.5938	Reactive groups: 0

Topological Properties
Globularity: 0.291417	Sterimol/B1: 3.28798	Sterimol/B2: 5.95327	Sterimol/B3: 6.21406
Sterimol/B4: 6.89092	Sterimol/L: 15.3369

Surface and Volume Properties
Accessible surface: 654.082	Positive charged surface: 474.788	Negative charged surface: 178.451	Volume: 381.75
Hydrophobic surface: 483.242	Hydrophilic surface: 170.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.