MMsINC Database Search


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MMsINC code: MMs03771013

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2cc(ccc2C)C)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H21N3O/c1-13-5-6-14(2)18(11-13)21-19(12-23)22(24)25-15(3)20(21)16-7-9-17(26-4)10-8-16/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)=97.4468 kcal/mol

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

Topological Properties
Globularity: 0.254252	Sterimol/B1: 2.38128	Sterimol/B2: 2.52756	Sterimol/B3: 6.6575
Sterimol/B4: 9.82646	Sterimol/L: 14.9274

Surface and Volume Properties
Accessible surface: 588.264	Positive charged surface: 391.9	Negative charged surface: 195.266	Volume: 347.375
Hydrophobic surface: 445.632	Hydrophilic surface: 142.632

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.