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MMsINC code: MMs01820113

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NCCc1ccccc1

InChI:

InChI=1/C25H25N3O/c1-25(2)15-20-21(16-26)24(27-14-13-18-9-5-3-6-10-18)28-23(22(20)17-29-25)19-11-7-4-8-12-19/h3-12H,13-15,17H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.909 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.76443	SlogP: 5.39252	Reactive groups: 0

Topological Properties
Globularity: 0.061287	Sterimol/B1: 2.48526	Sterimol/B2: 4.90997	Sterimol/B3: 5.52948
Sterimol/B4: 8.52407	Sterimol/L: 18.153

Surface and Volume Properties
Accessible surface: 682.401	Positive charged surface: 415.914	Negative charged surface: 265.071	Volume: 389.375
Hydrophobic surface: 537.018	Hydrophilic surface: 145.383

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.