MMsINC Database Search


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MMsINC code: MMs00341029

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19N3O3/c1-13-5-7-14(8-6-13)23-12-16(21)19-10-11-20-17(22)15-4-2-3-9-18-15/h2-9H,10-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4768 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.917	SlogP: 1.31502	Reactive groups: 0

Topological Properties
Globularity: 0.00431155	Sterimol/B1: 2.37875	Sterimol/B2: 2.51226	Sterimol/B3: 3.32198
Sterimol/B4: 4.69234	Sterimol/L: 22.0404

Surface and Volume Properties
Accessible surface: 625.675	Positive charged surface: 407.318	Negative charged surface: 218.358	Volume: 306.125
Hydrophobic surface: 496.717	Hydrophilic surface: 128.958

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.