MMsINC Database Search


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MMsINC code: MMs00340996

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCNC(=O)c1ncccc1

InChI:

InChI=1/C16H17N3O3/c1-22-14-8-3-2-6-12(14)15(20)18-10-11-19-16(21)13-7-4-5-9-17-13/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0266 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.41664	SlogP: 1.25	Reactive groups: 0

Topological Properties
Globularity: 0.00493192	Sterimol/B1: 2.37727	Sterimol/B2: 2.37854	Sterimol/B3: 2.5568
Sterimol/B4: 7.40355	Sterimol/L: 18.3841

Surface and Volume Properties
Accessible surface: 574.685	Positive charged surface: 396.791	Negative charged surface: 177.894	Volume: 288.625
Hydrophobic surface: 468.115	Hydrophilic surface: 106.57

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.