MMsINC Database Search


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MMsINC code: MMs03262629

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(/CCCC)\C

InChI:

InChI=1/C13H18N2O2/c1-3-4-7-10(2)14-15-13(17)11-8-5-6-9-12(11)16/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,15,17)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6065 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.95403	SlogP: 2.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0375483	Sterimol/B1: 2.39253	Sterimol/B2: 4.12459	Sterimol/B3: 4.29479
Sterimol/B4: 4.49924	Sterimol/L: 16.7585

Surface and Volume Properties
Accessible surface: 500.966	Positive charged surface: 323.108	Negative charged surface: 177.858	Volume: 240.625
Hydrophobic surface: 378.535	Hydrophilic surface: 122.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.