MMsINC Database Search


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MMsINC code: MMs02303492

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0703 kcal/mol

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

Topological Properties
Globularity: 0.066986	Sterimol/B1: 2.62515	Sterimol/B2: 3.70456	Sterimol/B3: 3.87576
Sterimol/B4: 4.8988	Sterimol/L: 13.3669

Surface and Volume Properties
Accessible surface: 428.127	Positive charged surface: 307.742	Negative charged surface: 120.385	Volume: 207.125
Hydrophobic surface: 252.021	Hydrophilic surface: 176.106

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.