MMsINC Database Search


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MMsINC code: MMs02162821

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[NH2+](Cc1ccccc1-c1cccnc1)C

InChI:

InChI=1/C13H14N2/c1-14-9-11-5-2-3-7-13(11)12-6-4-8-15-10-12/h2-8,10,14H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6185 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.26923	SlogP: 1.7082	Reactive groups: 0

Topological Properties
Globularity: 0.185457	Sterimol/B1: 2.22549	Sterimol/B2: 3.38735	Sterimol/B3: 3.88675
Sterimol/B4: 7.87081	Sterimol/L: 12.0864

Surface and Volume Properties
Accessible surface: 428.308	Positive charged surface: 318.156	Negative charged surface: 109.3	Volume: 217
Hydrophobic surface: 360.73	Hydrophilic surface: 67.578

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

MMs02162822
MAYBRIDGE-ZINC04277380