MMsINC Database Search


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MMsINC code: MMs00502132

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)N2CCCC2)cc1

InChI:

InChI=1/C22H24N2O2/c1-16-21(22(25)23-12-6-7-13-23)19-14-18(26-2)10-11-20(19)24(16)15-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6741 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.29298	SlogP: 4.50902	Reactive groups: 0

Topological Properties
Globularity: 0.236949	Sterimol/B1: 2.13938	Sterimol/B2: 4.69322	Sterimol/B3: 6.37787
Sterimol/B4: 9.68948	Sterimol/L: 13.1479

Surface and Volume Properties
Accessible surface: 613.698	Positive charged surface: 410.012	Negative charged surface: 200.38	Volume: 356.375
Hydrophobic surface: 561.631	Hydrophilic surface: 52.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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.