MMsINC Database Search


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MMsINC code: MMs03106715

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccccc1-c1nc(NCc2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-27-20-13-7-3-9-16(20)15-24-22-17-10-4-6-12-19(17)25-23(26-22)18-11-5-8-14-21(18)28-2/h3-14H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.98 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.79646	SlogP: 5.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0904951	Sterimol/B1: 2.39338	Sterimol/B2: 5.78302	Sterimol/B3: 7.25082
Sterimol/B4: 7.38724	Sterimol/L: 17.025

Surface and Volume Properties
Accessible surface: 662.082	Positive charged surface: 437.702	Negative charged surface: 214.404	Volume: 369.25
Hydrophobic surface: 618.832	Hydrophilic surface: 43.25

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.