MMsINC Database Search


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MMsINC code: MMs00563795

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc2c(nc(N(c3ccccc3)c3ccccc3)cc2N)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.795 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.68145	SlogP: 5.304	Reactive groups: 0

Topological Properties
Globularity: 0.0775666	Sterimol/B1: 3.30223	Sterimol/B2: 3.71067	Sterimol/B3: 3.84623
Sterimol/B4: 8.70927	Sterimol/L: 15.7463

Surface and Volume Properties
Accessible surface: 647.339	Positive charged surface: 440.629	Negative charged surface: 201.049	Volume: 366.625
Hydrophobic surface: 566.38	Hydrophilic surface: 80.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.