MMsINC Database Search


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MMsINC code: MMs01793964

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(OC)cc1

InChI:

InChI=1/C24H19N3O3/c1-29-16-10-8-15(9-11-16)22-23-19(18-6-2-3-7-20(18)26-23)13-21(27-22)24(28)25-14-17-5-4-12-30-17/h2-13,26H,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5729 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.5274	SlogP: 5.1811	Reactive groups: 0

Topological Properties
Globularity: 0.029788	Sterimol/B1: 2.56205	Sterimol/B2: 2.77933	Sterimol/B3: 3.65679
Sterimol/B4: 12.7383	Sterimol/L: 17.5887

Surface and Volume Properties
Accessible surface: 688.438	Positive charged surface: 383.21	Negative charged surface: 289.799	Volume: 375.625
Hydrophobic surface: 589.748	Hydrophilic surface: 98.69

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.