MMsINC Database Search


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MMsINC code: MMs02868299

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

ON\C(=C\C(C)C)\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C14H18N2O/c1-10(2)8-13(15-17)12-9-16(3)14-7-5-4-6-11(12)14/h4-10,15,17H,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7964 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.64627	SlogP: 3.5132	Reactive groups: 0

Topological Properties
Globularity: 0.22258	Sterimol/B1: 2.13387	Sterimol/B2: 4.89708	Sterimol/B3: 5.26756
Sterimol/B4: 5.56974	Sterimol/L: 12.2436

Surface and Volume Properties
Accessible surface: 469.174	Positive charged surface: 317.923	Negative charged surface: 148.114	Volume: 243.125
Hydrophobic surface: 340.913	Hydrophilic surface: 128.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.