MMsINC Database Search


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MMsINC code: MMs03521199

Type: Neutral
Formula: C₁₈H₃₀N₂O₄+2

SMILES:

O1CC[N+](CC1(O)c1ccc(cc1)C1(OCC[N+](C1)(C)C)O)(C)C

InChI:

InChI=1/C18H30N2O4/c1-19(2)9-11-23-17(21,13-19)15-5-7-16(8-6-15)18(22)14-20(3,4)10-12-24-18/h5-8,21-22H,9-14H2,1-4H3/q+2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.66 kcal/mol

Physical Properties
Molecular Weight: 338.448 g/mol	logS: -1.15682	SlogP: 0.813	Reactive groups: 0

Topological Properties
Globularity: 0.0808012	Sterimol/B1: 2.37789	Sterimol/B2: 3.63342	Sterimol/B3: 4.10705
Sterimol/B4: 4.93091	Sterimol/L: 15.8744

Surface and Volume Properties
Accessible surface: 578.446	Positive charged surface: 517.544	Negative charged surface: 60.9023	Volume: 336.125
Hydrophobic surface: 436.012	Hydrophilic surface: 142.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.