MMsINC Database Search


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MMsINC code: MMs00815960

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C19H22N2O2/c1-2-3-5-10-18(15-8-6-4-7-9-15)20-21-19(23)16-11-13-17(22)14-12-16/h4,6-9,11-14,22H,2-3,5,10H2,1H3,(H,21,23)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6171 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.22979	SlogP: 4.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0390638	Sterimol/B1: 2.78913	Sterimol/B2: 3.61903	Sterimol/B3: 3.89803
Sterimol/B4: 7.41301	Sterimol/L: 18.6353

Surface and Volume Properties
Accessible surface: 605.113	Positive charged surface: 376.236	Negative charged surface: 228.876	Volume: 317.75
Hydrophobic surface: 473.35	Hydrophilic surface: 131.763

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.