MMsINC Database Search


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MMsINC code: MMs01606218

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C23H19N3O2/c27-23(16-28-22-12-10-21(11-13-22)26-15-14-24-17-26)25-20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.225 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.18016	SlogP: 4.5568	Reactive groups: 0

Topological Properties
Globularity: 0.00630456	Sterimol/B1: 2.62261	Sterimol/B2: 2.65383	Sterimol/B3: 3.42541
Sterimol/B4: 4.99725	Sterimol/L: 23.7255

Surface and Volume Properties
Accessible surface: 661.295	Positive charged surface: 368.318	Negative charged surface: 282.719	Volume: 358.625
Hydrophobic surface: 566.341	Hydrophilic surface: 94.954

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.