MMsINC Database Search


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MMsINC code: MMs01588919

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC)c1ccc(NC(C(=O)NC(=O)N)c2ccccc2)cc1

InChI:

InChI=1/C17H19N3O3/c1-2-23-14-10-8-13(9-11-14)19-15(16(21)20-17(18)22)12-6-4-3-5-7-12/h3-11,15,19H,2H2,1H3,(H3,18,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8607 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.83392	SlogP: 2.5289	Reactive groups: 0

Topological Properties
Globularity: 0.124452	Sterimol/B1: 2.59919	Sterimol/B2: 4.59794	Sterimol/B3: 5.1919
Sterimol/B4: 5.86969	Sterimol/L: 16.9188

Surface and Volume Properties
Accessible surface: 580.883	Positive charged surface: 360.659	Negative charged surface: 220.224	Volume: 302.25
Hydrophobic surface: 393.017	Hydrophilic surface: 187.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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.