MMsINC Database Search


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MMsINC code: MMs00594351

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.646 kcal/mol

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

Topological Properties
Globularity: 0.0116409	Sterimol/B1: 2.28893	Sterimol/B2: 2.41936	Sterimol/B3: 3.34524
Sterimol/B4: 7.24228	Sterimol/L: 20.129

Surface and Volume Properties
Accessible surface: 621.203	Positive charged surface: 378.855	Negative charged surface: 242.347	Volume: 329.25
Hydrophobic surface: 550.027	Hydrophilic surface: 71.176

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.