MMsINC Database Search


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MMsINC code: MMs03461203

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)\C=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C18H19NO2/c1-2-21-17-11-8-15(9-12-17)10-13-18(20)19-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3,(H,19,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6133 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.18232	SlogP: 3.6813	Reactive groups: 0

Topological Properties
Globularity: 0.050121	Sterimol/B1: 2.48969	Sterimol/B2: 3.3239	Sterimol/B3: 3.6829
Sterimol/B4: 8.24082	Sterimol/L: 17.5171

Surface and Volume Properties
Accessible surface: 571.145	Positive charged surface: 362.567	Negative charged surface: 208.578	Volume: 292.125
Hydrophobic surface: 507.278	Hydrophilic surface: 63.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.