MMsINC Database Search


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MMsINC code: MMs01766606

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H19N3O2/c1-16-6-4-9-20(12-16)26(23(28)18-8-5-11-24-14-18)15-19-13-17-7-2-3-10-21(17)25-22(19)27/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)=130.452 kcal/mol

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

Topological Properties
Globularity: 0.138723	Sterimol/B1: 2.50284	Sterimol/B2: 3.73196	Sterimol/B3: 4.97414
Sterimol/B4: 9.79756	Sterimol/L: 15.4114

Surface and Volume Properties
Accessible surface: 604.465	Positive charged surface: 382.71	Negative charged surface: 221.755	Volume: 356.125
Hydrophobic surface: 514.028	Hydrophilic surface: 90.437

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.