MMsINC Database Search


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MMsINC code: MMs02200230

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

ON\C(=C\CCC)\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C14H18N2O/c1-3-4-8-13(16-17)14-10(2)15-12-9-6-5-7-11(12)14/h5-9,15-17H,3-4H2,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5256 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.06565	SlogP: 3.59612	Reactive groups: 0

Topological Properties
Globularity: 0.226737	Sterimol/B1: 2.42389	Sterimol/B2: 2.57304	Sterimol/B3: 5.61826
Sterimol/B4: 7.66928	Sterimol/L: 12.9114

Surface and Volume Properties
Accessible surface: 462.926	Positive charged surface: 299.039	Negative charged surface: 161.089	Volume: 240.75
Hydrophobic surface: 329.681	Hydrophilic surface: 133.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.