MMsINC Database Search


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MMsINC code: MMs00129781

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1ccccc1)C(=O)CC)cc(cc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4728 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.25753	SlogP: 4.28967	Reactive groups: 0

Topological Properties
Globularity: 0.048564	Sterimol/B1: 2.6889	Sterimol/B2: 4.15312	Sterimol/B3: 4.88212
Sterimol/B4: 6.119	Sterimol/L: 18.0711

Surface and Volume Properties
Accessible surface: 624.581	Positive charged surface: 396.705	Negative charged surface: 227.876	Volume: 355.125
Hydrophobic surface: 493.369	Hydrophilic surface: 131.212

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.