MMsINC Database Search


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MMsINC code: MMs00891597

Type: Ionized
Formula: C₁₉H₃₄NO₂+

SMILES:

O(C(C)C)c1ccc(cc1)C(O)(CCC)CC[NH+](CC)CC

InChI:

InChI=1/C19H33NO2/c1-6-13-19(21,14-15-20(7-2)8-3)17-9-11-18(12-10-17)22-16(4)5/h9-12,16,21H,6-8,13-15H2,1-5H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9524 kcal/mol

Physical Properties
Molecular Weight: 308.486 g/mol	logS: -3.63459	SlogP: 3.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0756741	Sterimol/B1: 2.24686	Sterimol/B2: 3.76403	Sterimol/B3: 3.79072
Sterimol/B4: 10.5431	Sterimol/L: 17.6442

Surface and Volume Properties
Accessible surface: 645	Positive charged surface: 482.898	Negative charged surface: 162.102	Volume: 352.125
Hydrophobic surface: 501.49	Hydrophilic surface: 143.51

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

search links for this molecule:

Parent related molecule:

MMs00891596
CHEMDIV-ZINC02922700