MMsINC Database Search


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MMsINC code: MMs00323360

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O=C1N(CCC1)CCC1[NH2+]CCCC1

InChI:

InChI=1/C11H20N2O/c14-11-5-3-8-13(11)9-6-10-4-1-2-7-12-10/h10,12H,1-9H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.48473 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -0.58812	SlogP: 0.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0887594	Sterimol/B1: 2.61083	Sterimol/B2: 3.00201	Sterimol/B3: 3.84307
Sterimol/B4: 4.92917	Sterimol/L: 13.4579

Surface and Volume Properties
Accessible surface: 435.749	Positive charged surface: 361.882	Negative charged surface: 73.8669	Volume: 215
Hydrophobic surface: 360.073	Hydrophilic surface: 75.676

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

search links for this molecule:

Parent related molecule:

MMs00323359
ASINEX-ZINC04298624