MMsINC Database Search


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MMsINC code: MMs01106186

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\NC(=O)CCCCC

InChI:

InChI=1/C20H24N2O2/c1-2-3-5-13-20(23)22-21-15-18-11-8-12-19(14-18)24-16-17-9-6-4-7-10-17/h4,6-12,14-15H,2-3,5,13,16H2,1H3,(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0834 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.34332	SlogP: 4.5624	Reactive groups: 0

Topological Properties
Globularity: 0.016577	Sterimol/B1: 3.11543	Sterimol/B2: 3.61711	Sterimol/B3: 3.61828
Sterimol/B4: 5.71243	Sterimol/L: 24.0572

Surface and Volume Properties
Accessible surface: 678.825	Positive charged surface: 446.202	Negative charged surface: 232.623	Volume: 341.75
Hydrophobic surface: 565.646	Hydrophilic surface: 113.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.