MMsINC Database Search


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MMsINC code: MMs00555261

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C1Nc2nc3c(cc2C(=O)N1c1ccccc1)cccc3

InChI:

InChI=1/C24H19N3O2/c1-29-19-13-11-16(12-14-19)23-26-22-20(15-17-7-5-6-10-21(17)25-22)24(28)27(23)18-8-3-2-4-9-18/h2-15,23H,1H3,(H,25,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.646 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -5.79299	SlogP: 5.11	Reactive groups: 0

Topological Properties
Globularity: 0.176465	Sterimol/B1: 2.55891	Sterimol/B2: 3.09028	Sterimol/B3: 5.27553
Sterimol/B4: 10.481	Sterimol/L: 15.8706

Surface and Volume Properties
Accessible surface: 631.925	Positive charged surface: 379.854	Negative charged surface: 247.427	Volume: 363.875
Hydrophobic surface: 552.017	Hydrophilic surface: 79.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.