MMsINC Database Search


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MMsINC code: MMs02031418

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(NC(=O)N1CCCC1)c1ccccc1

InChI:

InChI=1/C12H14N2O2/c15-11(10-6-2-1-3-7-10)13-12(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2178 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.20593	SlogP: 1.6322	Reactive groups: 0

Topological Properties
Globularity: 0.0197009	Sterimol/B1: 2.67503	Sterimol/B2: 2.99734	Sterimol/B3: 3.27094
Sterimol/B4: 5.04018	Sterimol/L: 14.3199

Surface and Volume Properties
Accessible surface: 435.821	Positive charged surface: 279.824	Negative charged surface: 155.997	Volume: 212.25
Hydrophobic surface: 365.013	Hydrophilic surface: 70.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.