MMsINC Database Search


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MMsINC code: MMs01431082

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NCCC(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-2-9-14-12(16)8-10-15-13(17)11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1829 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.08173	SlogP: 1.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0134802	Sterimol/B1: 2.26038	Sterimol/B2: 3.2229	Sterimol/B3: 3.64404
Sterimol/B4: 4.54818	Sterimol/L: 17.8636

Surface and Volume Properties
Accessible surface: 504.418	Positive charged surface: 308.725	Negative charged surface: 195.693	Volume: 237
Hydrophobic surface: 349.102	Hydrophilic surface: 155.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.