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PUBCHEM-ZINC05413329

MMsINC code: MMs03261252

Type: Ionized
Formula: C₈H₁₈N₃+

SMILES:

[NH2+]=C(NCC1CCCCC1)N

InChI:

InChI=1/C8H17N3/c9-8(10)11-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-63.8834 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.253 g/mol	logS: -2.06106	SlogP: -0.7699	Reactive groups: 0

Topological Properties
Globularity: 0.164238	Sterimol/B1: 2.79307	Sterimol/B2: 3.47659	Sterimol/B3: 4.00744
Sterimol/B4: 4.27762	Sterimol/L: 11.3492

Surface and Volume Properties
Accessible surface: 372.638	Positive charged surface: 323.209	Negative charged surface: 49.4288	Volume: 174.375
Hydrophobic surface: 233.659	Hydrophilic surface: 138.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs03261251
PUBCHEM-ZINC05413329