MMsINC Database Search


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MMsINC code: MMs00470462

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NCc1ccccc1

InChI:

InChI=1/C24H23N3O/c1-24(2)13-19-20(14-25)23(26-15-17-9-5-3-6-10-17)27-22(21(19)16-28-24)18-11-7-4-8-12-18/h3-12H,13,15-16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.173 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.70296	SlogP: 5.61645	Reactive groups: 0

Topological Properties
Globularity: 0.0721315	Sterimol/B1: 2.60091	Sterimol/B2: 2.87531	Sterimol/B3: 4.42937
Sterimol/B4: 10.7128	Sterimol/L: 16.8653

Surface and Volume Properties
Accessible surface: 656.298	Positive charged surface: 388.303	Negative charged surface: 265.94	Volume: 375.75
Hydrophobic surface: 513.568	Hydrophilic surface: 142.73

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.