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MMsINC code: MMs01079561

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O(CCc1cc2c([nH]cc2CCN)cc1)CC

InChI:

InChI=1/C14H20N2O/c1-2-17-8-6-11-3-4-14-13(9-11)12(5-7-15)10-16-14/h3-4,9-10,16H,2,5-8,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9796 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -1.90605	SlogP: 2.24804	Reactive groups: 0

Topological Properties
Globularity: 0.0521672	Sterimol/B1: 2.88949	Sterimol/B2: 3.44511	Sterimol/B3: 4.27018
Sterimol/B4: 6.75103	Sterimol/L: 14.6561

Surface and Volume Properties
Accessible surface: 506.344	Positive charged surface: 377.724	Negative charged surface: 124.57	Volume: 250
Hydrophobic surface: 362.925	Hydrophilic surface: 143.419

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

MMs01079562
CHEMSTAR-ZINC01890608