MMsINC Database Search


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MMsINC code: MMs00426038

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1cccc1C1=NN(CC(=O)NC(C)c2ccccc2)C(=O)C=C1

InChI:

InChI=1/C18H17N3O3/c1-13(14-6-3-2-4-7-14)19-17(22)12-21-18(23)10-9-15(20-21)16-8-5-11-24-16/h2-11,13H,12H2,1H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.376 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.63697	SlogP: 2.355	Reactive groups: 0

Topological Properties
Globularity: 0.0655771	Sterimol/B1: 2.3169	Sterimol/B2: 3.43774	Sterimol/B3: 5.19871
Sterimol/B4: 7.34108	Sterimol/L: 17.2671

Surface and Volume Properties
Accessible surface: 594.387	Positive charged surface: 320.99	Negative charged surface: 273.397	Volume: 308.5
Hydrophobic surface: 482.808	Hydrophilic surface: 111.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.