MMsINC Database Search


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MMsINC code: MMs03133643

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1024 kcal/mol

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

Topological Properties
Globularity: 0.0595628	Sterimol/B1: 2.06305	Sterimol/B2: 2.73538	Sterimol/B3: 4.06336
Sterimol/B4: 6.15306	Sterimol/L: 15.4891

Surface and Volume Properties
Accessible surface: 482.431	Positive charged surface: 386.449	Negative charged surface: 95.9821	Volume: 241.125
Hydrophobic surface: 266.427	Hydrophilic surface: 216.004

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:

MMs03133642
PUBCHEM-ZINC04556802