MMsINC Database Search


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MMsINC code: MMs01245271

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C17H19N3O3/c1-2-3-12-23-15-6-4-13(5-7-15)16(21)19-20-17(22)14-8-10-18-11-9-14/h4-11H,2-3,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2981 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.41984	SlogP: 2.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0049757	Sterimol/B1: 2.37517	Sterimol/B2: 2.37595	Sterimol/B3: 3.18749
Sterimol/B4: 6.177	Sterimol/L: 20.7777

Surface and Volume Properties
Accessible surface: 600.681	Positive charged surface: 388.372	Negative charged surface: 212.309	Volume: 307.125
Hydrophobic surface: 458.191	Hydrophilic surface: 142.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.