MMsINC Database Search


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MMsINC code: MMs00815969

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(/CCC)\c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-2-6-16(13-7-4-3-5-8-13)18-19-17(21)14-9-11-15(20)12-10-14/h3-5,7-12,20H,2,6H2,1H3,(H,19,21)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6776 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.19935	SlogP: 3.3264	Reactive groups: 0

Topological Properties
Globularity: 0.0424293	Sterimol/B1: 2.66223	Sterimol/B2: 2.92827	Sterimol/B3: 3.43745
Sterimol/B4: 8.11725	Sterimol/L: 15.8921

Surface and Volume Properties
Accessible surface: 543.728	Positive charged surface: 319.469	Negative charged surface: 224.259	Volume: 284.125
Hydrophobic surface: 414.996	Hydrophilic surface: 128.732

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.