MMsINC Database Search


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MMsINC code: MMs01861303

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C22H24N2O2/c1-4-26-19-12-8-5-9-16(19)13-14-22-21(2,3)17-10-6-7-11-18(17)24(22)15-20(25)23-22/h5-14H,4,15H2,1-3H3,(H,23,25)/b14-13+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.256 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.92838	SlogP: 3.7224	Reactive groups: 0

Topological Properties
Globularity: 0.114237	Sterimol/B1: 3.33017	Sterimol/B2: 4.30081	Sterimol/B3: 4.44695
Sterimol/B4: 8.32428	Sterimol/L: 15.6217

Surface and Volume Properties
Accessible surface: 608.377	Positive charged surface: 373.646	Negative charged surface: 234.731	Volume: 350.375
Hydrophobic surface: 478.552	Hydrophilic surface: 129.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.