MMsINC Database Search


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MMsINC code: MMs00425236

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1CCCC1COc1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H18N2O3/c20-17(13-3-1-9-18-11-13)19-14-5-7-15(8-6-14)22-12-16-4-2-10-21-16/h1,3,5-9,11,16H,2,4,10,12H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3241 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.84213	SlogP: 2.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0240114	Sterimol/B1: 2.70895	Sterimol/B2: 3.1474	Sterimol/B3: 3.76845
Sterimol/B4: 4.302	Sterimol/L: 19.562

Surface and Volume Properties
Accessible surface: 563.616	Positive charged surface: 394.138	Negative charged surface: 169.477	Volume: 289.125
Hydrophobic surface: 491.023	Hydrophilic surface: 72.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.