MMsINC Database Search


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MMsINC code: MMs02683097

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(CC)c1ccc(N2C(O)(c3c(cccc3)C2=O)c2[nH]ccn2)cc1

InChI:

InChI=1/C19H17N3O3/c1-2-25-14-9-7-13(8-10-14)22-17(23)15-5-3-4-6-16(15)19(22,24)18-20-11-12-21-18/h3-12,24H,2H2,1H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.911 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.80623	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0578192	Sterimol/B1: 3.52465	Sterimol/B2: 4.33756	Sterimol/B3: 4.65865
Sterimol/B4: 6.09368	Sterimol/L: 16.7997

Surface and Volume Properties
Accessible surface: 566.864	Positive charged surface: 349.245	Negative charged surface: 217.619	Volume: 313.75
Hydrophobic surface: 426.313	Hydrophilic surface: 140.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.