MMsINC Database Search


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MMsINC code: MMs00270684

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCCn1c2c(nc1CO)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4722 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.34792	SlogP: 3.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0656176	Sterimol/B1: 3.52909	Sterimol/B2: 4.13755	Sterimol/B3: 4.68103
Sterimol/B4: 6.06609	Sterimol/L: 16.7594

Surface and Volume Properties
Accessible surface: 553.026	Positive charged surface: 344.959	Negative charged surface: 208.067	Volume: 282.875
Hydrophobic surface: 462.764	Hydrophilic surface: 90.262

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.