MMsINC Database Search


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MMsINC code: MMs03770925

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1-c1c(-c2ccc(cc2C)C)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H21N3O/c1-13-9-10-16(14(2)11-13)21-18(12-23)22(24)25-15(3)20(21)17-7-5-6-8-19(17)26-4/h5-11H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.976 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.67418	SlogP: 4.80334	Reactive groups: 0

Topological Properties
Globularity: 0.383151	Sterimol/B1: 4.47698	Sterimol/B2: 5.35827	Sterimol/B3: 5.94366
Sterimol/B4: 6.77657	Sterimol/L: 13.2676

Surface and Volume Properties
Accessible surface: 575.848	Positive charged surface: 380.155	Negative charged surface: 195.161	Volume: 349.625
Hydrophobic surface: 445.868	Hydrophilic surface: 129.98

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.