MMsINC Database Search


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MMsINC code: MMs02877814

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N(C)c1ccccc1C)C(C)=C

InChI:

InChI=1/C12H15NO/c1-9(2)12(14)13(4)11-8-6-5-7-10(11)3/h5-8H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7792 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.15463	SlogP: 2.53392	Reactive groups: 0

Topological Properties
Globularity: 0.122905	Sterimol/B1: 2.21084	Sterimol/B2: 3.56323	Sterimol/B3: 3.8827
Sterimol/B4: 6.3384	Sterimol/L: 12.1734

Surface and Volume Properties
Accessible surface: 411.959	Positive charged surface: 246.55	Negative charged surface: 165.41	Volume: 204.75
Hydrophobic surface: 356.222	Hydrophilic surface: 55.737

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.