MMsINC Database Search


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MMsINC code: MMs01697960

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1cc(O)c(cc1)-c1n(nc(C)c1-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-3-28-18-12-13-19(21(27)15-18)23-22(20-11-7-8-14-24-20)16(2)25-26(23)17-9-5-4-6-10-17/h4-15,27H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.308 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.40004	SlogP: 5.01402	Reactive groups: 0

Topological Properties
Globularity: 0.115996	Sterimol/B1: 3.25963	Sterimol/B2: 4.48809	Sterimol/B3: 5.47011
Sterimol/B4: 9.29074	Sterimol/L: 15.4367

Surface and Volume Properties
Accessible surface: 640.68	Positive charged surface: 411.449	Negative charged surface: 229.231	Volume: 368.25
Hydrophobic surface: 559.165	Hydrophilic surface: 81.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.