MMsINC Database Search


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MMsINC code: MMs02130009

Type: Neutral
Formula: C₁₄H₂₃N₅+2

SMILES:

[NH2+]=C(Nc1ccc(cc1)C1CCCCC1)NC(=[NH2+])N

InChI:

InChI=1/C14H21N5/c15-13(16)19-14(17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H6,15,16,17,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-84.9029 kcal/mol

Physical Properties
Molecular Weight: 261.373 g/mol	logS: -5.06343	SlogP: -1.0753	Reactive groups: 0

Topological Properties
Globularity: 0.048082	Sterimol/B1: 2.8464	Sterimol/B2: 3.34186	Sterimol/B3: 3.95012
Sterimol/B4: 4.75841	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 524.784	Positive charged surface: 418.433	Negative charged surface: 106.351	Volume: 272.25
Hydrophobic surface: 310.373	Hydrophilic surface: 214.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02130011
MAYBRIDGE-ZINC00089574