MMsINC Database Search


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MMsINC code: MMs03243064

Type: Neutral
Formula: C₁₀H₁₅N₂O+

SMILES:

O(CC)C1[n+]2c(NCC1)cccc2

InChI:

InChI=1/C10H14N2O/c1-2-13-10-6-7-11-9-5-3-4-8-12(9)10/h3-5,8,10H,2,6-7H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0872 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -0.80527	SlogP: 1.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0668527	Sterimol/B1: 2.50247	Sterimol/B2: 3.35694	Sterimol/B3: 4.11427
Sterimol/B4: 5.85174	Sterimol/L: 11.8682

Surface and Volume Properties
Accessible surface: 394.397	Positive charged surface: 303.324	Negative charged surface: 91.0732	Volume: 186.875
Hydrophobic surface: 310.758	Hydrophilic surface: 83.639

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.