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MMsINC code: MMs02552288

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O=C(N1CCC(CC1)C)C1[NH2+]CCC1

InChI:

InChI=1/C11H20N2O/c1-9-4-7-13(8-5-9)11(14)10-3-2-6-12-10/h9-10,12H,2-8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.433 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -1.22142	SlogP: -0.0293	Reactive groups: 0

Topological Properties
Globularity: 0.107427	Sterimol/B1: 2.92145	Sterimol/B2: 3.3688	Sterimol/B3: 4.02985
Sterimol/B4: 4.21392	Sterimol/L: 13.1899

Surface and Volume Properties
Accessible surface: 423.308	Positive charged surface: 359.965	Negative charged surface: 63.343	Volume: 212.25
Hydrophobic surface: 334.485	Hydrophilic surface: 88.823

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:

MMs02552287
OAKWOOD-ZINC04298632