MMsINC Database Search


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MMsINC code: MMs00245503

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCc1cc(ccc1)C)cc(cc2)C

InChI:

InChI=1/C22H24N2O2/c1-15-5-4-6-18(11-15)9-10-24(17(3)25)14-20-13-19-12-16(2)7-8-21(19)23-22(20)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2776 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.07593	SlogP: 3.73011	Reactive groups: 0

Topological Properties
Globularity: 0.0645843	Sterimol/B1: 2.14836	Sterimol/B2: 5.01027	Sterimol/B3: 5.34586
Sterimol/B4: 5.61953	Sterimol/L: 18.714

Surface and Volume Properties
Accessible surface: 632.071	Positive charged surface: 388.372	Negative charged surface: 243.698	Volume: 356.875
Hydrophobic surface: 542.654	Hydrophilic surface: 89.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.