MMsINC Database Search


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MMsINC code: MMs01248294

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)NN\C=C/1\CCC=CC\1

InChI:

InChI=1/C14H16N2O2/c17-13-9-5-4-8-12(13)14(18)16-15-10-11-6-2-1-3-7-11/h1-2,4-5,8-10,15,17H,3,6-7H2,(H,16,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0903 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -1.76238	SlogP: 2.2506	Reactive groups: 0

Topological Properties
Globularity: 0.0233065	Sterimol/B1: 2.545	Sterimol/B2: 2.81187	Sterimol/B3: 3.17529
Sterimol/B4: 5.84148	Sterimol/L: 15.7909

Surface and Volume Properties
Accessible surface: 492.801	Positive charged surface: 302.203	Negative charged surface: 190.598	Volume: 243
Hydrophobic surface: 362.041	Hydrophilic surface: 130.76

Pharmacophoric Properties
Hydrogen bond donors: 3	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.