MMsINC Database Search


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MMsINC code: MMs00353574

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\C(=C/c1ccccc1)\CCCCC

InChI:

InChI=1/C21H24N2O2/c1-2-3-5-12-18(15-17-10-6-4-7-11-17)16-22-23-21(25)19-13-8-9-14-20(19)24/h4,6-11,13-16,24H,2-3,5,12H2,1H3,(H,23,25)/b18-15+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.576 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.75985	SlogP: 4.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0265312	Sterimol/B1: 2.294	Sterimol/B2: 2.98283	Sterimol/B3: 3.20724
Sterimol/B4: 10.3506	Sterimol/L: 18.746

Surface and Volume Properties
Accessible surface: 643.792	Positive charged surface: 400.083	Negative charged surface: 243.709	Volume: 349
Hydrophobic surface: 516.418	Hydrophilic surface: 127.374

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.