MMsINC Database Search


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MMsINC code: MMs00273385

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NCCc1ccccc1)C(=O)NCC=C

InChI:

InChI=1/C13H16N2O2/c1-2-9-14-12(16)13(17)15-10-8-11-6-4-3-5-7-11/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)=41.0704 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.26128	SlogP: 0.64747	Reactive groups: 0

Topological Properties
Globularity: 0.0422619	Sterimol/B1: 2.5285	Sterimol/B2: 3.11405	Sterimol/B3: 4.00435
Sterimol/B4: 4.29514	Sterimol/L: 17.8715

Surface and Volume Properties
Accessible surface: 505.811	Positive charged surface: 307.918	Negative charged surface: 197.894	Volume: 237.5
Hydrophobic surface: 337.407	Hydrophilic surface: 168.404

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.