MMsINC Database Search


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MMsINC code: MMs00689384

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(C)c1cc(Nc2nc(cc(n2)-c2ccccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C23H19N3O/c1-27-20-14-8-13-19(15-20)24-23-25-21(17-9-4-2-5-10-17)16-22(26-23)18-11-6-3-7-12-18/h2-16H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4276 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.35054	SlogP: 5.5628	Reactive groups: 0

Topological Properties
Globularity: 0.0168997	Sterimol/B1: 1.99673	Sterimol/B2: 3.8171	Sterimol/B3: 3.98819
Sterimol/B4: 9.5649	Sterimol/L: 17.9994

Surface and Volume Properties
Accessible surface: 629.971	Positive charged surface: 367.617	Negative charged surface: 251.545	Volume: 354.625
Hydrophobic surface: 562.626	Hydrophilic surface: 67.345

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.