MMsINC Database Search


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MMsINC code: MMs03438986

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

O(CC)c1ccccc1C[NH2+]CC(C)C

InChI:

InChI=1/C13H21NO/c1-4-15-13-8-6-5-7-12(13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3943 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.20933	SlogP: 2.0711	Reactive groups: 0

Topological Properties
Globularity: 0.0733983	Sterimol/B1: 2.55275	Sterimol/B2: 2.73283	Sterimol/B3: 3.54588
Sterimol/B4: 7.9862	Sterimol/L: 13.6052

Surface and Volume Properties
Accessible surface: 461.228	Positive charged surface: 340.083	Negative charged surface: 121.144	Volume: 237.875
Hydrophobic surface: 390.142	Hydrophilic surface: 71.086

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:

MMs03438985
PUBCHEM-ZINC05907039