MMsINC Database Search


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MMsINC code: MMs01089685

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1CC(=C2C(C=CC=C2)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)16-11-17(20)18(21)15-6-4-3-5-14(15)16/h3-10,15H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1333 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.42127	SlogP: 2.7903	Reactive groups: 0

Topological Properties
Globularity: 0.0809608	Sterimol/B1: 2.43919	Sterimol/B2: 4.61209	Sterimol/B3: 4.65283
Sterimol/B4: 5.48001	Sterimol/L: 14.669

Surface and Volume Properties
Accessible surface: 509.976	Positive charged surface: 336.946	Negative charged surface: 173.029	Volume: 279
Hydrophobic surface: 413.358	Hydrophilic surface: 96.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.