MMsINC Database Search


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MMsINC code: MMs01294695

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(C)c1cc(N2c3n(C=C2c2ccc(cc2)C)c2c(n3)cccc2)ccc1

InChI:

InChI=1/C23H19N3O/c1-16-10-12-17(13-11-16)22-15-25-21-9-4-3-8-20(21)24-23(25)26(22)18-6-5-7-19(14-18)27-2/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.238 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.83076	SlogP: 5.46062	Reactive groups: 0

Topological Properties
Globularity: 0.0923199	Sterimol/B1: 2.40841	Sterimol/B2: 3.83469	Sterimol/B3: 4.2879
Sterimol/B4: 10.4003	Sterimol/L: 16.073

Surface and Volume Properties
Accessible surface: 627.607	Positive charged surface: 383.472	Negative charged surface: 244.135	Volume: 351.25
Hydrophobic surface: 586.945	Hydrophilic surface: 40.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.