MMsINC Database Search


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MMsINC code: MMs03660575

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C1N(CCCCC1)CC1CCC[NH2+]C1

InChI:

InChI=1/C12H22N2O/c15-12-6-2-1-3-8-14(12)10-11-5-4-7-13-9-11/h11,13H,1-10H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.69625 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -0.66445	SlogP: 0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0904944	Sterimol/B1: 2.86039	Sterimol/B2: 3.33891	Sterimol/B3: 3.66009
Sterimol/B4: 4.64928	Sterimol/L: 13.1789

Surface and Volume Properties
Accessible surface: 437.157	Positive charged surface: 373.994	Negative charged surface: 63.1629	Volume: 230.75
Hydrophobic surface: 363.316	Hydrophilic surface: 73.841

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:

MMs03660574
PUBCHEM-ZINC06293098