MMsINC Database Search


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MMsINC code: MMs02217309

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[nH+]1c2cc(ccc2[nH]c1CCC)C

InChI:

InChI=1/C11H14N2/c1-3-4-11-12-9-6-5-8(2)7-10(9)13-11/h5-7H,3-4H2,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1673 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -2.96339	SlogP: 2.24289	Reactive groups: 0

Topological Properties
Globularity: 0.036886	Sterimol/B1: 2.42872	Sterimol/B2: 3.16284	Sterimol/B3: 3.34358
Sterimol/B4: 4.65968	Sterimol/L: 13.7697

Surface and Volume Properties
Accessible surface: 414.434	Positive charged surface: 298.734	Negative charged surface: 115.701	Volume: 190.375
Hydrophobic surface: 322.922	Hydrophilic surface: 91.512

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

MMs02217310
NCID-ZINC00513934