MMsINC Database Search


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MMsINC code: MMs02423067

Type: Ionized
Formula: C₁₁H₂₂N₃O₂+

SMILES:

O\N=C/1\CCCC[NH+](CCCC\C\1=N\O)C

InChI:

InChI=1/C11H21N3O2/c1-14-8-4-2-6-10(12-15)11(13-16)7-3-5-9-14/h15-16H,2-9H2,1H3/p+1/b12-10+,13-11+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2462 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -0.47694	SlogP: 0.5157	Reactive groups: 0

Topological Properties
Globularity: 0.426073	Sterimol/B1: 3.4997	Sterimol/B2: 4.29606	Sterimol/B3: 4.52953
Sterimol/B4: 5.91963	Sterimol/L: 10.4512

Surface and Volume Properties
Accessible surface: 425.843	Positive charged surface: 353.658	Negative charged surface: 72.1848	Volume: 238.375
Hydrophobic surface: 273.637	Hydrophilic surface: 152.206

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:

MMs02423066
NCID-ZINC04975001