MMsINC Database Search


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MMsINC code: MMs00803447

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.902 kcal/mol

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

Topological Properties
Globularity: 0.00529735	Sterimol/B1: 2.37523	Sterimol/B2: 2.37679	Sterimol/B3: 2.45656
Sterimol/B4: 7.07788	Sterimol/L: 20.6337

Surface and Volume Properties
Accessible surface: 605.181	Positive charged surface: 411.831	Negative charged surface: 193.351	Volume: 304.5
Hydrophobic surface: 486.168	Hydrophilic surface: 119.013

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.