MMsINC Database Search


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MMsINC code: MMs00619947

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CO)-c1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-11,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.989 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.75537	SlogP: 3.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0194068	Sterimol/B1: 2.53992	Sterimol/B2: 3.292	Sterimol/B3: 3.95473
Sterimol/B4: 6.67586	Sterimol/L: 17.4344

Surface and Volume Properties
Accessible surface: 531.407	Positive charged surface: 323.697	Negative charged surface: 207.711	Volume: 276.375
Hydrophobic surface: 433.487	Hydrophilic surface: 97.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.