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MMsINC code: MMs01745805

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-20(14-26-17-6-2-1-3-7-17)22-16-12-10-15(11-13-16)21-23-18-8-4-5-9-19(18)24-21/h1-13H,14H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4151 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.53705	SlogP: 4.2474	Reactive groups: 0

Topological Properties
Globularity: 0.0068336	Sterimol/B1: 2.6747	Sterimol/B2: 2.67883	Sterimol/B3: 3.77271
Sterimol/B4: 4.93719	Sterimol/L: 22.2896

Surface and Volume Properties
Accessible surface: 627.32	Positive charged surface: 360.362	Negative charged surface: 266.958	Volume: 332
Hydrophobic surface: 538.18	Hydrophilic surface: 89.14

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.