MMsINC Database Search


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MMsINC code: MMs00720595

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(CCC[NH+](C)C)c1cc(OC)ccc1

InChI:

InChI=1/C12H19NO2/c1-13(2)8-5-9-15-12-7-4-6-11(10-12)14-3/h4,6-7,10H,5,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5833 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.56091	SlogP: 0.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0270734	Sterimol/B1: 2.21486	Sterimol/B2: 2.41097	Sterimol/B3: 3.77381
Sterimol/B4: 5.64064	Sterimol/L: 16.3779

Surface and Volume Properties
Accessible surface: 483.806	Positive charged surface: 406.134	Negative charged surface: 77.6717	Volume: 231
Hydrophobic surface: 411.481	Hydrophilic surface: 72.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00720594
CHEMBRIDGE-ZINC02824784