MMsINC Database Search


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MMsINC code: MMs01215390

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O(CCN(Cc1n(ccc1)Cc1ccccc1)C(=O)CCCCCC)C

InChI:

InChI=1/C22H32N2O2/c1-3-4-5-9-14-22(25)24(16-17-26-2)19-21-13-10-15-23(21)18-20-11-7-6-8-12-20/h6-8,10-13,15H,3-5,9,14,16-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7046 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.09572	SlogP: 5.0146	Reactive groups: 0

Topological Properties
Globularity: 0.119968	Sterimol/B1: 2.85972	Sterimol/B2: 4.10543	Sterimol/B3: 5.80138
Sterimol/B4: 8.69736	Sterimol/L: 19.2955

Surface and Volume Properties
Accessible surface: 699.091	Positive charged surface: 507.345	Negative charged surface: 191.746	Volume: 388.5
Hydrophobic surface: 625.273	Hydrophilic surface: 73.818

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.