MMsINC Database Search


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MMsINC code: MMs03395212

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NCC=C)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H15NO/c1-4-7-13-12(14)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6956 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.97508	SlogP: 2.21924	Reactive groups: 0

Topological Properties
Globularity: 0.0244745	Sterimol/B1: 2.7238	Sterimol/B2: 2.73875	Sterimol/B3: 2.79527
Sterimol/B4: 5.27825	Sterimol/L: 14.0526

Surface and Volume Properties
Accessible surface: 436.306	Positive charged surface: 256.001	Negative charged surface: 180.305	Volume: 206.75
Hydrophobic surface: 331.806	Hydrophilic surface: 104.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.