MMsINC Database Search


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MMsINC code: MMs02617133

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccc(cc1)C#N

InChI:

InChI=1/C13H14N2O2/c14-9-11-4-2-10(3-5-11)8-13(12(16)17)6-1-7-15-13/h2-5,15H,1,6-8H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6178 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.086	SlogP: 1.30755	Reactive groups: 0

Topological Properties
Globularity: 0.132128	Sterimol/B1: 2.71353	Sterimol/B2: 3.45347	Sterimol/B3: 4.06797
Sterimol/B4: 5.00439	Sterimol/L: 13.7896

Surface and Volume Properties
Accessible surface: 430.379	Positive charged surface: 271.354	Negative charged surface: 159.024	Volume: 223.75
Hydrophobic surface: 269.075	Hydrophilic surface: 161.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.