MMsINC Database Search


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MMsINC code: MMs01361149

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccc(N(CCO)C)cc1

InChI:

InChI=1/C18H18N2O2/c1-20(10-11-21)14-8-6-13(7-9-14)12-16-15-4-2-3-5-17(15)19-18(16)22/h2-9,12,21H,10-11H2,1H3,(H,19,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.304 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.71755	SlogP: 2.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0500543	Sterimol/B1: 2.3923	Sterimol/B2: 2.80463	Sterimol/B3: 4.05184
Sterimol/B4: 7.09021	Sterimol/L: 15.0829

Surface and Volume Properties
Accessible surface: 528.925	Positive charged surface: 366.379	Negative charged surface: 162.546	Volume: 290.125
Hydrophobic surface: 398.221	Hydrophilic surface: 130.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.