MMsINC Database Search


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MMsINC code: MMs01240608

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

O(CC(O)C[NH+](CC)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H23NO2/c1-3-18(4-2)12-16(19)13-20-17-10-9-14-7-5-6-8-15(14)11-17/h5-11,16,19H,3-4,12-13H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8932 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.63852	SlogP: 1.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0393498	Sterimol/B1: 2.33994	Sterimol/B2: 3.30314	Sterimol/B3: 3.83812
Sterimol/B4: 6.23564	Sterimol/L: 17.3384

Surface and Volume Properties
Accessible surface: 567.521	Positive charged surface: 389.017	Negative charged surface: 167.997	Volume: 298.25
Hydrophobic surface: 479.01	Hydrophilic surface: 88.511

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:

MMs01240607
ENAMINE-ZINC01462672