MMsINC Database Search


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MMsINC code: MMs00455903

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(NC(=O)N)C)cc1

InChI:

InChI=1/C17H19N3O3/c1-12(19-17(18)22)16(21)20-14-7-9-15(10-8-14)23-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)(H3,18,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8538 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.85224	SlogP: 2.5273	Reactive groups: 0

Topological Properties
Globularity: 0.033042	Sterimol/B1: 2.54929	Sterimol/B2: 2.76857	Sterimol/B3: 4.23871
Sterimol/B4: 5.44875	Sterimol/L: 20.2167

Surface and Volume Properties
Accessible surface: 595.345	Positive charged surface: 363.513	Negative charged surface: 231.832	Volume: 301.75
Hydrophobic surface: 408.184	Hydrophilic surface: 187.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.