MMsINC Database Search


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MMsINC code: MMs02210418

Type: Ionized
Formula: C₁₂H₂₆N₃O₂+

SMILES:

O\N=C(/C=N/O)\CCCCCCCC[NH+](C)C

InChI:

InChI=1/C12H25N3O2/c1-15(2)10-8-6-4-3-5-7-9-12(14-17)11-13-16/h11,16-17H,3-10H2,1-2H3/p+1/b13-11+,14-12+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1103 kcal/mol

Physical Properties
Molecular Weight: 244.359 g/mol	logS: -1.49127	SlogP: 1.1518	Reactive groups: 0

Topological Properties
Globularity: 0.0368706	Sterimol/B1: 2.23077	Sterimol/B2: 3.86505	Sterimol/B3: 3.89509
Sterimol/B4: 5.86416	Sterimol/L: 18.1096

Surface and Volume Properties
Accessible surface: 565.196	Positive charged surface: 471.163	Negative charged surface: 94.0337	Volume: 268.5
Hydrophobic surface: 340.792	Hydrophilic surface: 224.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02210417
NANOSIN-ZINC04738120