MMsINC Database Search


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MMsINC code: MMs01935270

Type: Neutral
Formula: C₂₀H₃₄NO₂+

SMILES:

O(C(C([N+](CCCCC)(CCC)C)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H34NO2/c1-6-8-12-16-21(5,15-7-2)17(3)20(23-18(4)22)19-13-10-9-11-14-19/h9-11,13-14,17,20H,6-8,12,15-16H2,1-5H3/q+1/t17-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.767 kcal/mol

Physical Properties
Molecular Weight: 320.497 g/mol	logS: -3.95709	SlogP: 4.8216	Reactive groups: 0

Topological Properties
Globularity: 0.191727	Sterimol/B1: 3.16635	Sterimol/B2: 5.01927	Sterimol/B3: 5.57965
Sterimol/B4: 5.63303	Sterimol/L: 16.8542

Surface and Volume Properties
Accessible surface: 614.461	Positive charged surface: 420.711	Negative charged surface: 193.75	Volume: 357.625
Hydrophobic surface: 509.735	Hydrophilic surface: 104.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.