MMsINC Database Search


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MMsINC code: MMs01663965

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

OC(=O)c1c2c(nc3c1cccc3)\C(\CN(C2)CC)=C/c1ccc(cc1)C#N

InChI:

InChI=1/C23H19N3O2/c1-2-26-13-17(11-15-7-9-16(12-24)10-8-15)22-19(14-26)21(23(27)28)18-5-3-4-6-20(18)25-22/h3-11H,2,13-14H2,1H3,(H,27,28)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0973 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.05104	SlogP: 4.44718	Reactive groups: 0

Topological Properties
Globularity: 0.0466764	Sterimol/B1: 2.4377	Sterimol/B2: 2.52845	Sterimol/B3: 4.35902
Sterimol/B4: 8.63855	Sterimol/L: 18.2004

Surface and Volume Properties
Accessible surface: 624.663	Positive charged surface: 348.332	Negative charged surface: 271.141	Volume: 358.75
Hydrophobic surface: 419.883	Hydrophilic surface: 204.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.