MMsINC Database Search


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MMsINC code: MMs00818007

Type: Neutral
Formula: C₁₇H₂₉N₂+

SMILES:

[NH+]1(CCCCCC1)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H28N2/c1-3-19(4-2)17-11-9-16(10-12-17)15-18-13-7-5-6-8-14-18/h9-12H,3-8,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.82 kcal/mol

Physical Properties
Molecular Weight: 261.433 g/mol	logS: -2.76969	SlogP: 2.7581	Reactive groups: 0

Topological Properties
Globularity: 0.0959457	Sterimol/B1: 2.33965	Sterimol/B2: 3.32773	Sterimol/B3: 4.91209
Sterimol/B4: 6.61391	Sterimol/L: 15.3457

Surface and Volume Properties
Accessible surface: 547.826	Positive charged surface: 433.438	Negative charged surface: 114.388	Volume: 305.5
Hydrophobic surface: 469.645	Hydrophilic surface: 78.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00818008
CHEMBRIDGE-ZINC04980632