MMsINC Database Search


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MMsINC code: MMs00092233

Type: Neutral
Formula: C₁₁H₁₈N₂+2

SMILES:

[NH2+]1CCC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C11H16N2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13/h1-3,5-6,12H,4,7-10H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.992463 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.0306	SlogP: -0.7375	Reactive groups: 0

Topological Properties
Globularity: 0.19029	Sterimol/B1: 2.62953	Sterimol/B2: 3.62915	Sterimol/B3: 3.66185
Sterimol/B4: 4.74312	Sterimol/L: 11.64

Surface and Volume Properties
Accessible surface: 396.867	Positive charged surface: 311.575	Negative charged surface: 85.2927	Volume: 199.375
Hydrophobic surface: 324.837	Hydrophilic surface: 72.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00092234
ASINEX-ZINC00206592