MMsINC Database Search


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MMsINC code: MMs02561008

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C(c1cc(NC(CC(=O)C)=C)ccc1)c1ccccc1

InChI:

InChI=1/C18H17NO2/c1-13(11-14(2)20)19-17-10-6-9-16(12-17)18(21)15-7-4-3-5-8-15/h3-10,12,19H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.679 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.03656	SlogP: 3.8223	Reactive groups: 1

Topological Properties
Globularity: 0.135468	Sterimol/B1: 2.27476	Sterimol/B2: 2.29956	Sterimol/B3: 5.57765
Sterimol/B4: 7.52777	Sterimol/L: 14.7544

Surface and Volume Properties
Accessible surface: 539.598	Positive charged surface: 302.939	Negative charged surface: 236.659	Volume: 282.875
Hydrophobic surface: 424.271	Hydrophilic surface: 115.327

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.