MMsINC Database Search


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MMsINC code: MMs02326682

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N(CC)CC)c1ccc[n+](c1)C

InChI:

InChI=1/C11H17N2O/c1-4-13(5-2)11(14)10-7-6-8-12(3)9-10/h6-9H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9346 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -0.69092	SlogP: 1.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0723022	Sterimol/B1: 2.29354	Sterimol/B2: 2.56747	Sterimol/B3: 3.76762
Sterimol/B4: 6.33063	Sterimol/L: 12.2108

Surface and Volume Properties
Accessible surface: 416.263	Positive charged surface: 327.168	Negative charged surface: 89.0943	Volume: 209.375
Hydrophobic surface: 291.052	Hydrophilic surface: 125.211

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

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Ions/Tautomers related molecules: no related molecules available.