MMsINC Database Search


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MMsINC code: MMs02041052

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(N=C1c1ccccc1NC(=O)c1cc(C)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.487 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.87718	SlogP: 4.62864	Reactive groups: 0

Topological Properties
Globularity: 0.0576993	Sterimol/B1: 3.07286	Sterimol/B2: 3.79591	Sterimol/B3: 4.34769
Sterimol/B4: 9.81177	Sterimol/L: 15.3578

Surface and Volume Properties
Accessible surface: 634.679	Positive charged surface: 353.378	Negative charged surface: 281.301	Volume: 354.875
Hydrophobic surface: 544.145	Hydrophilic surface: 90.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.