MMsINC Database Search


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MMsINC code: MMs01838074

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccc(cc1)C)CCCC

InChI:

InChI=1/C17H23N2/c1-3-4-11-18-13-16(19-12-5-6-17(18)19)15-9-7-14(2)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.915 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -3.88349	SlogP: 4.03009	Reactive groups: 0

Topological Properties
Globularity: 0.0470139	Sterimol/B1: 2.08793	Sterimol/B2: 2.72834	Sterimol/B3: 4.3078
Sterimol/B4: 7.69715	Sterimol/L: 16.4908

Surface and Volume Properties
Accessible surface: 537.513	Positive charged surface: 396.863	Negative charged surface: 140.65	Volume: 280.75
Hydrophobic surface: 478.488	Hydrophilic surface: 59.025

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: no related molecules available.