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PUBCHEM-ZINC05913723

MMsINC code: MMs03442139

Type: Ionized
Formula: C₈H₁₈N₃O+

SMILES:

O=C(N(C)C)N1CC[NH+](CC1)C

InChI:

InChI=1/C8H17N3O/c1-9(2)8(12)11-6-4-10(3)5-7-11/h4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6785 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.252 g/mol	logS: 0.58531	SlogP: -1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.131291	Sterimol/B1: 2.61771	Sterimol/B2: 3.29739	Sterimol/B3: 4.07755
Sterimol/B4: 4.18494	Sterimol/L: 12.0497

Surface and Volume Properties
Accessible surface: 388.952	Positive charged surface: 365.78	Negative charged surface: 23.1721	Volume: 185.25
Hydrophobic surface: 311.325	Hydrophilic surface: 77.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03442138
PUBCHEM-ZINC05913723