MMsINC Database Search


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MMsINC code: MMs02296341

Type: Neutral
Formula: C₁₁H₁₆N₂+2

SMILES:

[NH2+](Cc1ccccc1)CC#CC[NH3+]

InChI:

InChI=1/C11H14N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,8-10,12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.957 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.6962	SlogP: -0.738292	Reactive groups: 0

Topological Properties
Globularity: 0.0820153	Sterimol/B1: 2.16798	Sterimol/B2: 3.64888	Sterimol/B3: 3.65284
Sterimol/B4: 4.79567	Sterimol/L: 14.7735

Surface and Volume Properties
Accessible surface: 447.371	Positive charged surface: 330.717	Negative charged surface: 116.654	Volume: 202.125
Hydrophobic surface: 290.583	Hydrophilic surface: 156.788

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

MMs02296342
NCID-ZINC01658425