MMsINC Database Search


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MMsINC code: MMs02264706

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[NH+]=1CCNC=1c1c(cccc1C)C

InChI:

InChI=1/C11H14N2/c1-8-4-3-5-9(2)10(8)11-12-6-7-13-11/h3-5H,6-7H2,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4536 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -2.69807	SlogP: -0.26616	Reactive groups: 0

Topological Properties
Globularity: 0.125317	Sterimol/B1: 2.29961	Sterimol/B2: 3.02092	Sterimol/B3: 3.34159
Sterimol/B4: 7.38403	Sterimol/L: 10.9575

Surface and Volume Properties
Accessible surface: 388.299	Positive charged surface: 287.683	Negative charged surface: 100.616	Volume: 190.875
Hydrophobic surface: 327.192	Hydrophilic surface: 61.107

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

MMs02264707
NCID-ZINC01614937