MMsINC Database Search


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MMsINC code: MMs02329242

Type: Tautomer
Formula: C₉H₁₆N₂+2

SMILES:

[NH2+](C(C[NH3+])c1ccccc1)C

InChI:

InChI=1/C9H14N2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9,11H,7,10H2,1H3/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9434 kcal/mol

Physical Properties
Molecular Weight: 152.241 g/mol	logS: -0.76796	SlogP: -0.7417	Reactive groups: 0

Topological Properties
Globularity: 0.207219	Sterimol/B1: 2.17506	Sterimol/B2: 3.1974	Sterimol/B3: 3.91252
Sterimol/B4: 5.6566	Sterimol/L: 10.9355

Surface and Volume Properties
Accessible surface: 376.184	Positive charged surface: 293.446	Negative charged surface: 82.7378	Volume: 175.875
Hydrophobic surface: 260.428	Hydrophilic surface: 115.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

Parent related molecule:

MMs02329241
NCID-ZINC01699041