MMsINC Database Search


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MMsINC code: MMs00283375

Type: Neutral
Formula: C₂₂H₃₃NO₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C22H33NO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22(24)23-14-16-25-17-15-23/h10-13,18-19H,2-9,14-17H2,1H3/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4744 kcal/mol

Physical Properties
Molecular Weight: 343.511 g/mol	logS: -7.24058	SlogP: 5.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0324498	Sterimol/B1: 3.37268	Sterimol/B2: 3.81145	Sterimol/B3: 3.97253
Sterimol/B4: 4.63194	Sterimol/L: 22.2076

Surface and Volume Properties
Accessible surface: 663.147	Positive charged surface: 516.12	Negative charged surface: 147.027	Volume: 369.5
Hydrophobic surface: 593.216	Hydrophilic surface: 69.931

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: 1

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Ions/Tautomers related molecules: no related molecules available.