MMsINC Database Search


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MMsINC code: MMs02370495

Type: Tautomer
Formula: C₉H₁₆N₂+2

SMILES:

[NH2+]([NH3+])C(Cc1ccccc1)C

InChI:

InChI=1/C9H16N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8H,7,11H2,1,10H3/q+2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6526 kcal/mol

Physical Properties
Molecular Weight: 152.241 g/mol	logS: -1.36963	SlogP: -0.66213	Reactive groups: 0

Topological Properties
Globularity: 0.186236	Sterimol/B1: 2.824	Sterimol/B2: 3.0064	Sterimol/B3: 3.65212
Sterimol/B4: 4.41356	Sterimol/L: 11.1762

Surface and Volume Properties
Accessible surface: 367.337	Positive charged surface: 267.579	Negative charged surface: 99.7576	Volume: 173.25
Hydrophobic surface: 266.109	Hydrophilic surface: 101.228

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:

MMs02370494
NCID-ZINC01768315