MMsINC Database Search


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MMsINC code: MMs02347049

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4493 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.76681	SlogP: 2.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0697901	Sterimol/B1: 2.07732	Sterimol/B2: 3.44244	Sterimol/B3: 4.26406
Sterimol/B4: 5.69423	Sterimol/L: 10.8655

Surface and Volume Properties
Accessible surface: 382.343	Positive charged surface: 229.081	Negative charged surface: 153.262	Volume: 194.75
Hydrophobic surface: 324.471	Hydrophilic surface: 57.872

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.