MMsINC Database Search


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MMsINC code: MMs00281640

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N2O2/c1-3-8-16-15(19)12-9-14(18)17(10-12)13-6-4-11(2)5-7-13/h3-7,12H,1,8-10H2,2H3,(H,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2667 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.41094	SlogP: 1.65012	Reactive groups: 0

Topological Properties
Globularity: 0.0926976	Sterimol/B1: 2.99738	Sterimol/B2: 3.19564	Sterimol/B3: 4.68425
Sterimol/B4: 5.37092	Sterimol/L: 16.6929

Surface and Volume Properties
Accessible surface: 516.448	Positive charged surface: 319.48	Negative charged surface: 196.967	Volume: 260.625
Hydrophobic surface: 386.681	Hydrophilic surface: 129.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.