MMsINC Database Search


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MMsINC code: MMs00283282

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[nH+]1c2c(cccc2)c(N)c(CC)c1CCCC

InChI:

InChI=1/C15H20N2/c1-3-5-9-13-11(4-2)15(16)12-8-6-7-10-14(12)17-13/h6-8,10H,3-5,9H2,1-2H3,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4959 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -3.8912	SlogP: 3.14104	Reactive groups: 0

Topological Properties
Globularity: 0.0870556	Sterimol/B1: 2.34203	Sterimol/B2: 3.61345	Sterimol/B3: 4.33135
Sterimol/B4: 7.03571	Sterimol/L: 14.4709

Surface and Volume Properties
Accessible surface: 485.748	Positive charged surface: 337.786	Negative charged surface: 142.555	Volume: 254.75
Hydrophobic surface: 381.716	Hydrophilic surface: 104.032

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

MMs00283283
ASINEX-ZINC03010022