MMsINC Database Search


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MMsINC code: MMs02611606

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C22H19N3O2/c26-22(25-10-4-1-5-11-25)18-9-8-16-13-23-14-17(21(16)24-18)20-12-15-6-2-3-7-19(15)27-20/h2-3,6-9,12-14H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.335 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.503	SlogP: 4.6691	Reactive groups: 0

Topological Properties
Globularity: 0.132513	Sterimol/B1: 3.65242	Sterimol/B2: 4.06163	Sterimol/B3: 6.36619
Sterimol/B4: 7.07765	Sterimol/L: 14.0872

Surface and Volume Properties
Accessible surface: 577.276	Positive charged surface: 384.834	Negative charged surface: 184.584	Volume: 342.75
Hydrophobic surface: 509.309	Hydrophilic surface: 67.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.