MMsINC Database Search


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MMsINC code: MMs00095383

Type: Neutral
Formula: C₂₁H₃₀NO₂+

SMILES:

O(C(=O)C1(CCCC1)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C21H30NO2/c1-22(2)17-10-11-18(22)15-19(14-17)24-20(23)21(12-6-7-13-21)16-8-4-3-5-9-16/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3/q+1/t17-,18+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.161 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -4.03229	SlogP: 3.8114	Reactive groups: 0

Topological Properties
Globularity: 0.183782	Sterimol/B1: 3.29625	Sterimol/B2: 3.76263	Sterimol/B3: 4.26783
Sterimol/B4: 7.19375	Sterimol/L: 13.4014

Surface and Volume Properties
Accessible surface: 542.503	Positive charged surface: 413.814	Negative charged surface: 128.689	Volume: 339.875
Hydrophobic surface: 493.933	Hydrophilic surface: 48.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.