MMsINC Database Search


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MMsINC code: MMs02546710

Type: Ionized
Formula: C₁₁H₂₂N₃O₂+

SMILES:

O=C(NCC[NH+](C)C)C1CCCN(C1)C=O

InChI:

InChI=1/C11H21N3O2/c1-13(2)7-5-12-11(16)10-4-3-6-14(8-10)9-15/h9-10H,3-8H2,1-2H3,(H,12,16)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4133 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: 0.09167	SlogP: -1.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0651862	Sterimol/B1: 2.15649	Sterimol/B2: 3.3661	Sterimol/B3: 4.40356
Sterimol/B4: 4.91148	Sterimol/L: 14.7637

Surface and Volume Properties
Accessible surface: 481.927	Positive charged surface: 416.769	Negative charged surface: 65.1585	Volume: 239.625
Hydrophobic surface: 327.509	Hydrophilic surface: 154.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02546709
OAKWOOD-ZINC02576109