MMsINC Database Search


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MMsINC code: MMs01766027

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)c1ccccc1)C

InChI:

InChI=1/C23H19N3O2/c1-16-9-10-17-13-19(22(27)25-21(17)12-16)15-26(20-7-3-2-4-8-20)23(28)18-6-5-11-24-14-18/h2-14H,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.513 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.0989	SlogP: 4.07252	Reactive groups: 0

Topological Properties
Globularity: 0.136146	Sterimol/B1: 2.92499	Sterimol/B2: 5.16051	Sterimol/B3: 5.82966
Sterimol/B4: 5.93203	Sterimol/L: 15.6845

Surface and Volume Properties
Accessible surface: 610.927	Positive charged surface: 386.704	Negative charged surface: 224.223	Volume: 354.5
Hydrophobic surface: 519.792	Hydrophilic surface: 91.135

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.