MMsINC Database Search


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MMsINC code: MMs01868086

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)N1Cc2c(cccc2)C(CC12CCCCC2)(C)C

InChI:

InChI=1/C22H32N2O2/c1-21(2)17-22(10-6-3-7-11-22)24(16-18-8-4-5-9-19(18)21)20(25)23-12-14-26-15-13-23/h4-5,8-9H,3,6-7,10-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=268.964 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.33895	SlogP: 4.5914	Reactive groups: 0

Topological Properties
Globularity: 0.24927	Sterimol/B1: 2.2286	Sterimol/B2: 3.9514	Sterimol/B3: 5.54626
Sterimol/B4: 7.18787	Sterimol/L: 12.1022

Surface and Volume Properties
Accessible surface: 542.196	Positive charged surface: 403.401	Negative charged surface: 138.795	Volume: 359.625
Hydrophobic surface: 481.015	Hydrophilic surface: 61.181

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.