MMsINC Database Search


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MMsINC code: MMs00341000

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9905 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.61841	SlogP: 1.6401	Reactive groups: 0

Topological Properties
Globularity: 0.0048751	Sterimol/B1: 2.37519	Sterimol/B2: 2.37556	Sterimol/B3: 4.22984
Sterimol/B4: 4.4667	Sterimol/L: 21.7752

Surface and Volume Properties
Accessible surface: 608.033	Positive charged surface: 416.062	Negative charged surface: 191.97	Volume: 306
Hydrophobic surface: 490.415	Hydrophilic surface: 117.618

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.