MMsINC Database Search


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MMsINC code: MMs01513579

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C(\C(=O)NCC=C)/C#N

InChI:

InChI=1/C15H16N2O2/c1-3-9-17-15(18)13(11-16)10-12-5-7-14(8-6-12)19-4-2/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9068 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.29761	SlogP: 2.29448	Reactive groups: 0

Topological Properties
Globularity: 0.0174173	Sterimol/B1: 2.60179	Sterimol/B2: 2.6772	Sterimol/B3: 3.05749
Sterimol/B4: 5.80582	Sterimol/L: 17.9658

Surface and Volume Properties
Accessible surface: 533.176	Positive charged surface: 318.804	Negative charged surface: 214.372	Volume: 259.875
Hydrophobic surface: 343.992	Hydrophilic surface: 189.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.