MMsINC Database Search


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MMsINC code: MMs01112632

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)\C=N\NC(=O)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4332 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.30202	SlogP: 4.33662	Reactive groups: 0

Topological Properties
Globularity: 0.0211725	Sterimol/B1: 3.57179	Sterimol/B2: 3.61643	Sterimol/B3: 3.6375
Sterimol/B4: 5.85278	Sterimol/L: 22.5113

Surface and Volume Properties
Accessible surface: 663.912	Positive charged surface: 425.32	Negative charged surface: 238.592	Volume: 339.25
Hydrophobic surface: 544.024	Hydrophilic surface: 119.888

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.