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MMsINC code: MMs02108608

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C(=O)c1cc(C#N)c(nc1-c1ccccc1)NCc1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8329 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.93133	SlogP: 4.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0419675	Sterimol/B1: 3.07291	Sterimol/B2: 3.52272	Sterimol/B3: 3.726
Sterimol/B4: 9.71083	Sterimol/L: 19.4133

Surface and Volume Properties
Accessible surface: 694.817	Positive charged surface: 429.854	Negative charged surface: 262.781	Volume: 371.875
Hydrophobic surface: 555.783	Hydrophilic surface: 139.034

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.