MMsINC Database Search


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MMsINC code: MMs03607904

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccccc1-c1c2CC(CCc2nc(N)c1C#N)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-27-21-10-6-5-9-17(21)22-18-13-16(15-7-3-2-4-8-15)11-12-20(18)26-23(25)19(22)14-24/h2-10,16H,11-13H2,1H3,(H2,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8981 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.57754	SlogP: 4.48352	Reactive groups: 0

Topological Properties
Globularity: 0.223823	Sterimol/B1: 2.46861	Sterimol/B2: 3.71972	Sterimol/B3: 7.43964
Sterimol/B4: 8.18463	Sterimol/L: 14.9868

Surface and Volume Properties
Accessible surface: 620.096	Positive charged surface: 404.776	Negative charged surface: 215.039	Volume: 356
Hydrophobic surface: 481.745	Hydrophilic surface: 138.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.