MMsINC Database Search


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MMsINC code: MMs00459399

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C1N(c2c(C=C1CC)cccc2)C

InChI:

InChI=1/C12H13NO/c1-3-9-8-10-6-4-5-7-11(10)13(2)12(9)14/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9955 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.64137	SlogP: 2.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0562337	Sterimol/B1: 2.10232	Sterimol/B2: 3.46617	Sterimol/B3: 4.14761
Sterimol/B4: 5.26494	Sterimol/L: 12.2302

Surface and Volume Properties
Accessible surface: 390.289	Positive charged surface: 258.84	Negative charged surface: 131.449	Volume: 192.5
Hydrophobic surface: 337.734	Hydrophilic surface: 52.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.