MMsINC Database Search


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MMsINC code: MMs02251653

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH3+]CC(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C14H16N2/c15-10-14(11-4-2-1-3-5-11)12-6-8-13(16)9-7-12/h1-9,14H,10,15-16H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5226 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.45022	SlogP: 1.6426	Reactive groups: 0

Topological Properties
Globularity: 0.218268	Sterimol/B1: 2.29148	Sterimol/B2: 3.52867	Sterimol/B3: 4.33823
Sterimol/B4: 7.17776	Sterimol/L: 12.2799

Surface and Volume Properties
Accessible surface: 455.714	Positive charged surface: 315.587	Negative charged surface: 140.127	Volume: 234.5
Hydrophobic surface: 324.58	Hydrophilic surface: 131.134

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

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Ions/Tautomers related molecules

MMs02251654
NCID-ZINC01597903