MMsINC Database Search


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MMsINC code: MMs02857046

Type: Ionized
Formula: C₁₁H₂₂N₃O₃+

SMILES:

O=C([O-])C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/p+1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1006 kcal/mol

Physical Properties
Molecular Weight: 244.315 g/mol	logS: -0.40504	SlogP: -3.25	Reactive groups: 0

Topological Properties
Globularity: 0.0595683	Sterimol/B1: 2.06327	Sterimol/B2: 2.73647	Sterimol/B3: 4.06391
Sterimol/B4: 6.15348	Sterimol/L: 15.49

Surface and Volume Properties
Accessible surface: 481.749	Positive charged surface: 384.085	Negative charged surface: 97.6636	Volume: 241.25
Hydrophobic surface: 267.622	Hydrophilic surface: 214.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
Chiral centers: 2

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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Parent related molecule:

MMs02857045
PUBCHEM-ZINC02022216