MMsINC Database Search


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MMsINC code: MMs01995018

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1cc(ccc1)C

InChI:

InChI=1/C15H24N2O2/c1-13-4-3-5-15(10-13)19-12-14(18)11-17-8-6-16(2)7-9-17/h3-5,10,14,18H,6-9,11-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1135 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.62687	SlogP: -0.43498	Reactive groups: 0

Topological Properties
Globularity: 0.0264341	Sterimol/B1: 2.27592	Sterimol/B2: 3.23119	Sterimol/B3: 3.4158
Sterimol/B4: 5.94974	Sterimol/L: 18.2948

Surface and Volume Properties
Accessible surface: 554.651	Positive charged surface: 435.584	Negative charged surface: 119.067	Volume: 284.875
Hydrophobic surface: 467.882	Hydrophilic surface: 86.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01995017
IFLAB-ZINC02696103