MMsINC Database Search


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MMsINC code: MMs03243331

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O(CC)C1[n+]2c(NCC1)cc(cc2)C

InChI:

InChI=1/C11H16N2O/c1-3-14-11-4-6-12-10-8-9(2)5-7-13(10)11/h5,7-8,11H,3-4,6H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0038 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.27919	SlogP: 1.72872	Reactive groups: 0

Topological Properties
Globularity: 0.0531412	Sterimol/B1: 2.47878	Sterimol/B2: 2.53639	Sterimol/B3: 3.32384
Sterimol/B4: 7.03548	Sterimol/L: 12.8511

Surface and Volume Properties
Accessible surface: 420.489	Positive charged surface: 325.095	Negative charged surface: 95.3931	Volume: 205.625
Hydrophobic surface: 337.06	Hydrophilic surface: 83.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.