MMsINC Database Search


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MMsINC code: MMs02625236

Type: Neutral
Formula: C₂₀H₂₈NO₄+

SMILES:

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

InChI:

InChI=1/C20H28NO4/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3/h5-9,15-18H,4,10-13H2,1-3H3/q+1/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.634 kcal/mol

Physical Properties
Molecular Weight: 346.447 g/mol	logS: -3.31029	SlogP: 2.6463	Reactive groups: 0

Topological Properties
Globularity: 0.10673	Sterimol/B1: 2.42351	Sterimol/B2: 3.95872	Sterimol/B3: 4.0361
Sterimol/B4: 9.16191	Sterimol/L: 15.4896

Surface and Volume Properties
Accessible surface: 601.713	Positive charged surface: 435.591	Negative charged surface: 166.122	Volume: 346.375
Hydrophobic surface: 502.52	Hydrophilic surface: 99.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.