MMsINC Database Search


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MMsINC code: MMs03337924

Type: Neutral
Formula: C₂₁H₄₀NO₃+

SMILES:

OC1(CCCCC1)C(C(OCC[N+](CC)(CC)C)=O)C1CCCCC1

InChI:

InChI=1/C21H40NO3/c1-4-22(3,5-2)16-17-25-20(23)19(18-12-8-6-9-13-18)21(24)14-10-7-11-15-21/h18-19,24H,4-17H2,1-3H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.857 kcal/mol

Physical Properties
Molecular Weight: 354.555 g/mol	logS: -4.24699	SlogP: 3.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0738201	Sterimol/B1: 3.22915	Sterimol/B2: 3.74371	Sterimol/B3: 3.86979
Sterimol/B4: 8.7019	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 635.813	Positive charged surface: 508.546	Negative charged surface: 127.267	Volume: 382.75
Hydrophobic surface: 530.452	Hydrophilic surface: 105.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.