MMsINC Database Search


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MMsINC code: MMs02347866

Type: Neutral
Formula: C₉H₁₃N₂O+

SMILES:

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

InChI:

InChI=1/C9H13N2O/c1-10(2)9(12)8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4279 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -0.0365	SlogP: 0.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0629477	Sterimol/B1: 2.09711	Sterimol/B2: 2.39545	Sterimol/B3: 3.45177
Sterimol/B4: 6.19326	Sterimol/L: 10.9557

Surface and Volume Properties
Accessible surface: 371.384	Positive charged surface: 312.096	Negative charged surface: 59.2883	Volume: 173
Hydrophobic surface: 286.234	Hydrophilic surface: 85.15

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.