MMsINC Database Search


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MMsINC code: MMs00892387

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccccc1-n1c2c(nc1)cc(cc2)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-28-22-10-6-5-9-21(22)26-16-25-19-15-18(11-12-20(19)26)23(27)24-14-13-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.676 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.54833	SlogP: 4.00657	Reactive groups: 0

Topological Properties
Globularity: 0.0513689	Sterimol/B1: 2.11221	Sterimol/B2: 2.27216	Sterimol/B3: 5.5603
Sterimol/B4: 7.41917	Sterimol/L: 20.4291

Surface and Volume Properties
Accessible surface: 672.447	Positive charged surface: 423.382	Negative charged surface: 249.064	Volume: 367.75
Hydrophobic surface: 598.923	Hydrophilic surface: 73.524

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.