MMsINC Database Search


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MMsINC code: MMs01822447

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2CCCC)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2304 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.85338	SlogP: 5.29202	Reactive groups: 0

Topological Properties
Globularity: 0.0816483	Sterimol/B1: 2.44703	Sterimol/B2: 2.97114	Sterimol/B3: 4.5298
Sterimol/B4: 10.814	Sterimol/L: 16.7216

Surface and Volume Properties
Accessible surface: 655.179	Positive charged surface: 429.712	Negative charged surface: 225.466	Volume: 365.75
Hydrophobic surface: 494.369	Hydrophilic surface: 160.81

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.