MMsINC Database Search


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MMsINC code: MMs00624443

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N(CC)c1ccccc1)\C(=C/c1ccccc1)\C

InChI:

InChI=1/C18H19NO/c1-3-19(17-12-8-5-9-13-17)18(20)15(2)14-16-10-6-4-7-11-16/h4-14H,3H2,1-2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.787 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.09886	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.041774	Sterimol/B1: 2.23692	Sterimol/B2: 2.53344	Sterimol/B3: 4.70934
Sterimol/B4: 6.31638	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 499.941	Positive charged surface: 280.298	Negative charged surface: 219.643	Volume: 279.625
Hydrophobic surface: 458.564	Hydrophilic surface: 41.377

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.