MMsINC Database Search


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MMsINC code: MMs00075826

Type: Ionized
Formula: C₁₆H₃₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCC(CC1)C)CC(C)C

InChI:

InChI=1/C16H30N2O/c1-13(2)12-16(19)18-10-8-17(9-11-18)15-6-4-14(3)5-7-15/h13-15H,4-12H2,1-3H3/p+1/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0816 kcal/mol

Physical Properties
Molecular Weight: 267.437 g/mol	logS: -2.90539	SlogP: 1.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0848709	Sterimol/B1: 2.56963	Sterimol/B2: 3.3291	Sterimol/B3: 3.51033
Sterimol/B4: 5.81795	Sterimol/L: 17.1091

Surface and Volume Properties
Accessible surface: 555.022	Positive charged surface: 456.943	Negative charged surface: 98.0792	Volume: 303.375
Hydrophobic surface: 451.954	Hydrophilic surface: 103.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00075825
ASINEX-ZINC00105455