MMsINC Database Search


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MMsINC code: MMs01008929

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1N(C(Nc2cc(ccc2)C(=O)C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H17N3O2/c1-14(25)15-6-4-7-16(12-15)23-20-18-9-2-3-10-19(18)21(26)24(20)17-8-5-11-22-13-17/h2-13,20,23H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.826 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -3.89694	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0924149	Sterimol/B1: 3.44721	Sterimol/B2: 4.54387	Sterimol/B3: 5.09544
Sterimol/B4: 8.03233	Sterimol/L: 15.7047

Surface and Volume Properties
Accessible surface: 578.949	Positive charged surface: 336.972	Negative charged surface: 241.977	Volume: 328.875
Hydrophobic surface: 473.707	Hydrophilic surface: 105.242

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.