MMsINC Database Search


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MMsINC code: MMs02357838

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1ccccc1)c1ccncc1)C

InChI:

InChI=1/C22H19N3O/c1-15-7-8-16-9-10-19(22(26)21(16)24-15)20(17-11-13-23-14-12-17)25-18-5-3-2-4-6-18/h2-14,20,25-26H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.876 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -3.99898	SlogP: 4.94082	Reactive groups: 0

Topological Properties
Globularity: 0.162834	Sterimol/B1: 2.56008	Sterimol/B2: 4.76899	Sterimol/B3: 5.83351
Sterimol/B4: 6.61716	Sterimol/L: 16.5875

Surface and Volume Properties
Accessible surface: 601.505	Positive charged surface: 382.805	Negative charged surface: 213.668	Volume: 340.25
Hydrophobic surface: 531.547	Hydrophilic surface: 69.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.