MMsINC Database Search


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MMsINC code: MMs00320542

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1ccccc1)C(=O)CC)c(cc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0934 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.21623	SlogP: 4.34414	Reactive groups: 0

Topological Properties
Globularity: 0.0640755	Sterimol/B1: 2.17862	Sterimol/B2: 2.94614	Sterimol/B3: 4.18915
Sterimol/B4: 9.69547	Sterimol/L: 16.9078

Surface and Volume Properties
Accessible surface: 619.613	Positive charged surface: 394.134	Negative charged surface: 225.479	Volume: 354.625
Hydrophobic surface: 526.431	Hydrophilic surface: 93.182

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.