MMsINC Database Search


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MMsINC code: MMs02108598

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CNc1nc(-c2ccccc2)c(cc1C#N)C(OCC)=O

InChI:

InChI=1/C23H21N3O3/c1-3-29-23(27)19-13-18(14-24)22(26-21(19)16-9-5-4-6-10-16)25-15-17-11-7-8-12-20(17)28-2/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)=110.056 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.50779	SlogP: 4.68408	Reactive groups: 0

Topological Properties
Globularity: 0.0915815	Sterimol/B1: 3.11245	Sterimol/B2: 4.65022	Sterimol/B3: 5.02663
Sterimol/B4: 9.69516	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 701.053	Positive charged surface: 459.405	Negative charged surface: 239.417	Volume: 376.875
Hydrophobic surface: 562.133	Hydrophilic surface: 138.92

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.