MMsINC Database Search


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MMsINC code: MMs00376931

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(C(C)C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c1-14(2)19-20(15-9-11-17(26-3)12-10-15)18(13-23)22(24)25-21(19)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.629 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.57266	SlogP: 5.00148	Reactive groups: 0

Topological Properties
Globularity: 0.100132	Sterimol/B1: 2.44633	Sterimol/B2: 3.28919	Sterimol/B3: 4.90027
Sterimol/B4: 7.58458	Sterimol/L: 16.4526

Surface and Volume Properties
Accessible surface: 589.124	Positive charged surface: 382.979	Negative charged surface: 203.681	Volume: 342.375
Hydrophobic surface: 417.285	Hydrophilic surface: 171.839

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.