MMsINC Database Search


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MMsINC code: MMs00820927

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

OCC[NH+](Cc1ccccc1C)CCC

InChI:

InChI=1/C13H21NO/c1-3-8-14(9-10-15)11-13-7-5-4-6-12(13)2/h4-7,15H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2842 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.0323	SlogP: 1.04862	Reactive groups: 0

Topological Properties
Globularity: 0.247269	Sterimol/B1: 2.13452	Sterimol/B2: 2.26684	Sterimol/B3: 4.94395
Sterimol/B4: 7.08322	Sterimol/L: 11.565

Surface and Volume Properties
Accessible surface: 453.063	Positive charged surface: 343.56	Negative charged surface: 109.503	Volume: 239.875
Hydrophobic surface: 389.225	Hydrophilic surface: 63.838

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:

MMs00820926
CHEMBRIDGE-ZINC04988840