MMsINC Database Search


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MMsINC code: MMs03445295

Type: Neutral
Formula: C₂₀H₃₀NO₃+

SMILES:

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

InChI:

InChI=1/C20H30NO3/c1-4-20(14-22,15-8-6-5-7-9-15)19(23)24-18-12-16-10-11-17(13-18)21(16,2)3/h5-9,16-18,22H,4,10-14H2,1-3H3/q+1/t16-,17+,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.052 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.08936	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.142868	Sterimol/B1: 2.53423	Sterimol/B2: 3.62423	Sterimol/B3: 4.57729
Sterimol/B4: 7.5757	Sterimol/L: 15.1221

Surface and Volume Properties
Accessible surface: 538.125	Positive charged surface: 407.081	Negative charged surface: 131.044	Volume: 338.375
Hydrophobic surface: 444.936	Hydrophilic surface: 93.189

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