MMsINC Database Search


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MMsINC code: MMs01618014

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C11H16N2O/c1-13(2)9-8-12-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9371 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.40451	SlogP: -0.4391	Reactive groups: 0

Topological Properties
Globularity: 0.0592882	Sterimol/B1: 2.40887	Sterimol/B2: 2.94346	Sterimol/B3: 4.47856
Sterimol/B4: 4.63681	Sterimol/L: 14.5228

Surface and Volume Properties
Accessible surface: 440.285	Positive charged surface: 331.86	Negative charged surface: 108.426	Volume: 209.625
Hydrophobic surface: 340.305	Hydrophilic surface: 99.98

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

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Parent related molecule:

MMs01618013
ENAMINE-ZINC05509025