MMsINC Database Search


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MMsINC code: MMs00127883

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)CCC)cc1

InChI:

InChI=1/C17H16N2O2/c1-2-5-16-18-15-7-4-3-6-14(15)17(21)19(16)12-8-10-13(20)11-9-12/h3-4,6-11,20H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7455 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.27172	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0827747	Sterimol/B1: 2.46118	Sterimol/B2: 3.52425	Sterimol/B3: 3.65931
Sterimol/B4: 8.97748	Sterimol/L: 14.6901

Surface and Volume Properties
Accessible surface: 517.608	Positive charged surface: 326.067	Negative charged surface: 191.542	Volume: 275.25
Hydrophobic surface: 405.19	Hydrophilic surface: 112.418

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.