MMsINC Database Search


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MMsINC code: MMs02758683

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O1CCOC1C(c1cccnc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H16N2O2/c1-2-6-14-12(4-1)10-15(19-14)16(17-20-8-9-21-17)13-5-3-7-18-11-13/h1-7,10-11,16-17,19H,8-9H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3514 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -2.5619	SlogP: 3.0677	Reactive groups: 0

Topological Properties
Globularity: 0.164823	Sterimol/B1: 3.3968	Sterimol/B2: 4.22427	Sterimol/B3: 5.71247
Sterimol/B4: 5.92756	Sterimol/L: 13.1352

Surface and Volume Properties
Accessible surface: 522.843	Positive charged surface: 352.763	Negative charged surface: 164.236	Volume: 274.25
Hydrophobic surface: 483.688	Hydrophilic surface: 39.155

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.