MMsINC Database Search


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MMsINC code: MMs02215203

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)CCC(C)C

InChI:

InChI=1/C11H16N2O/c1-9(2)3-6-13-7-4-10(5-8-13)11(12)14/h4-5,7-9H,3,6H2,1-2H3,(H-,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9302 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.8079	SlogP: 1.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0701695	Sterimol/B1: 2.2555	Sterimol/B2: 3.32013	Sterimol/B3: 3.9272
Sterimol/B4: 4.38296	Sterimol/L: 14.132

Surface and Volume Properties
Accessible surface: 434.833	Positive charged surface: 313.616	Negative charged surface: 121.217	Volume: 205.875
Hydrophobic surface: 254.018	Hydrophilic surface: 180.815

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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Ions/Tautomers related molecules: no related molecules available.