MMsINC Database Search


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MMsINC code: MMs01001512

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[nH+]1c2c(cc(cc2)C)c(N)c(CC)c1CCC

InChI:

InChI=1/C15H20N2/c1-4-6-13-11(5-2)15(16)12-9-10(3)7-8-14(12)17-13/h7-9H,4-6H2,1-3H3,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7687 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -3.8499	SlogP: 3.05936	Reactive groups: 0

Topological Properties
Globularity: 0.0600832	Sterimol/B1: 2.52502	Sterimol/B2: 2.60543	Sterimol/B3: 3.78539
Sterimol/B4: 6.99178	Sterimol/L: 14.1451

Surface and Volume Properties
Accessible surface: 481.433	Positive charged surface: 336.29	Negative charged surface: 139.608	Volume: 254
Hydrophobic surface: 379.172	Hydrophilic surface: 102.261

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

MMs01001513
CHEMDIV-ZINC06721882