MMsINC Database Search


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MMsINC code: MMs01205085

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C

InChI:

InChI=1/C22H28N2O2/c1-16-6-5-7-18(14-16)15-24-20-9-4-3-8-19(20)17(2)21(24)22(25)23-10-12-26-13-11-23/h5-7,14H,3-4,8-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6614 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.69775	SlogP: 3.77078	Reactive groups: 0

Topological Properties
Globularity: 0.161311	Sterimol/B1: 3.58957	Sterimol/B2: 3.66195	Sterimol/B3: 4.30151
Sterimol/B4: 8.73184	Sterimol/L: 14.4767

Surface and Volume Properties
Accessible surface: 604.264	Positive charged surface: 447.27	Negative charged surface: 156.993	Volume: 365
Hydrophobic surface: 565.719	Hydrophilic surface: 38.545

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.