MMsINC Database Search


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MMsINC code: MMs01765357

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ncccc1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H19N3O2/c1-16-9-11-19(12-10-16)26(23(28)21-8-4-5-13-24-21)15-18-14-17-6-2-3-7-20(17)25-22(18)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)=117.694 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.25182	SlogP: 4.07252	Reactive groups: 0

Topological Properties
Globularity: 0.128098	Sterimol/B1: 2.21409	Sterimol/B2: 2.83283	Sterimol/B3: 5.16508
Sterimol/B4: 9.73746	Sterimol/L: 15.2206

Surface and Volume Properties
Accessible surface: 607.983	Positive charged surface: 378.364	Negative charged surface: 229.619	Volume: 358.375
Hydrophobic surface: 525.374	Hydrophilic surface: 82.609

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.