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MMsINC code: MMs03913912

Type: Ionized
Formula: C₁₂H₂₅N₂O+

SMILES:

O=C(N)C1CC[NH+](CC1)CCCCCC

InChI:

InChI=1/C12H24N2O/c1-2-3-4-5-8-14-9-6-11(7-10-14)12(13)15/h11H,2-10H2,1H3,(H2,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.23089 kcal/mol

Physical Properties
Molecular Weight: 213.345 g/mol	logS: -2.1261	SlogP: 0.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0455511	Sterimol/B1: 2.6856	Sterimol/B2: 3.06061	Sterimol/B3: 3.60507
Sterimol/B4: 4.84253	Sterimol/L: 16.9649

Surface and Volume Properties
Accessible surface: 494.011	Positive charged surface: 407.367	Negative charged surface: 86.6439	Volume: 242.5
Hydrophobic surface: 346.59	Hydrophilic surface: 147.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03913911
SIAL-ZINC02160127