MMsINC Database Search


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MMsINC code: MMs00319670

Type: Ionized
Formula: C₁₃H₂₄N₅O+

SMILES:

OC1CC[NH+](CC1)Cc1nnnn1C1CCCCC1

InChI:

InChI=1/C13H23N5O/c19-12-6-8-17(9-7-12)10-13-14-15-16-18(13)11-4-2-1-3-5-11/h11-12,19H,1-10H2/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9912 kcal/mol

Physical Properties
Molecular Weight: 266.369 g/mol	logS: -0.72933	SlogP: 0.0798	Reactive groups: 0

Topological Properties
Globularity: 0.134126	Sterimol/B1: 2.52645	Sterimol/B2: 3.35793	Sterimol/B3: 3.80848
Sterimol/B4: 6.57012	Sterimol/L: 13.8744

Surface and Volume Properties
Accessible surface: 503.796	Positive charged surface: 371.684	Negative charged surface: 97.7569	Volume: 267.5
Hydrophobic surface: 403.91	Hydrophilic surface: 99.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00319669
ASINEX-ZINC04230529