MMsINC Database Search


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MMsINC code: MMs00471398

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2CC)NC(Cc1ccccc1)C

InChI:

InChI=1/C22H27N3O/c1-5-20-19-14-26-22(3,4)12-17(19)18(13-23)21(25-20)24-15(2)11-16-9-7-6-8-10-16/h6-10,15H,5,11-12,14H2,1-4H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0147 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.21162	SlogP: 4.67639	Reactive groups: 0

Topological Properties
Globularity: 0.155715	Sterimol/B1: 2.38123	Sterimol/B2: 3.85465	Sterimol/B3: 5.18353
Sterimol/B4: 8.88805	Sterimol/L: 14.9251

Surface and Volume Properties
Accessible surface: 625.782	Positive charged surface: 398.661	Negative charged surface: 227.121	Volume: 366.625
Hydrophobic surface: 462.036	Hydrophilic surface: 163.746

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.