MMsINC Database Search


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MMsINC code: MMs02716576

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1cc(NC(=O)c2cnn(c2-c2ccccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.828 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.95434	SlogP: 4.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0317615	Sterimol/B1: 2.36456	Sterimol/B2: 3.8719	Sterimol/B3: 4.27456
Sterimol/B4: 6.7536	Sterimol/L: 19.413

Surface and Volume Properties
Accessible surface: 633.135	Positive charged surface: 395.168	Negative charged surface: 237.967	Volume: 359.25
Hydrophobic surface: 580.361	Hydrophilic surface: 52.774

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.