MMsINC Database Search


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MMsINC code: MMs00191414

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O2/c1-28-19-12-9-16(10-13-19)11-14-22(27)24-18-6-4-5-17(15-18)23-25-20-7-2-3-8-21(20)26-23/h2-15H,1H3,(H,24,27)(H,25,26)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6713 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -7.01643	SlogP: 4.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0122374	Sterimol/B1: 2.48631	Sterimol/B2: 3.88802	Sterimol/B3: 5.45757
Sterimol/B4: 6.96204	Sterimol/L: 21.6265

Surface and Volume Properties
Accessible surface: 672.065	Positive charged surface: 398.059	Negative charged surface: 274.006	Volume: 360.125
Hydrophobic surface: 580.042	Hydrophilic surface: 92.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.