MMsINC Database Search


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MMsINC code: MMs00258953

Type: Neutral
Formula: C₂₀H₃₂NO₂+

SMILES:

O(C(=O)C[N+]1(CCCCC1)C)CCC(CCc1ccccc1)C

InChI:

InChI=1/C20H32NO2/c1-18(11-12-19-9-5-3-6-10-19)13-16-23-20(22)17-21(2)14-7-4-8-15-21/h3,5-6,9-10,18H,4,7-8,11-17H2,1-2H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.888 kcal/mol

Physical Properties
Molecular Weight: 318.481 g/mol	logS: -4.09717	SlogP: 3.81907	Reactive groups: 1

Topological Properties
Globularity: 0.0441101	Sterimol/B1: 2.01155	Sterimol/B2: 3.81783	Sterimol/B3: 3.99785
Sterimol/B4: 5.87376	Sterimol/L: 20.0598

Surface and Volume Properties
Accessible surface: 630.367	Positive charged surface: 472.341	Negative charged surface: 158.027	Volume: 346.375
Hydrophobic surface: 562.354	Hydrophilic surface: 68.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.