MMsINC Database Search


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MMsINC code: MMs00730087

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)CC(O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H18N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-9,13,15,20H,10-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8777 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.40659	SlogP: 3.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0681432	Sterimol/B1: 2.32312	Sterimol/B2: 3.50069	Sterimol/B3: 4.65782
Sterimol/B4: 5.72056	Sterimol/L: 16.4788

Surface and Volume Properties
Accessible surface: 555.499	Positive charged surface: 347.706	Negative charged surface: 207.793	Volume: 284.625
Hydrophobic surface: 479.546	Hydrophilic surface: 75.953

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.