MMsINC Database Search


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MMsINC code: MMs00593465

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-15-12-10-14(11-13-15)21(25)24-17-7-3-2-6-16(17)20-22-18-8-4-5-9-19(18)23-20/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4391 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.51061	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.017985	Sterimol/B1: 2.5145	Sterimol/B2: 3.31242	Sterimol/B3: 5.28362
Sterimol/B4: 8.45532	Sterimol/L: 14.891

Surface and Volume Properties
Accessible surface: 597.662	Positive charged surface: 357.228	Negative charged surface: 240.434	Volume: 327.5
Hydrophobic surface: 529.748	Hydrophilic surface: 67.914

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.