MMsINC Database Search


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MMsINC code: MMs02640166

Type: Ionized
Formula: C₁₇H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CC(CC1)C

InChI:

InChI=1/C17H26N2/c1-15-7-8-17(13-15)19-11-9-18(10-12-19)14-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/p+2/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.603 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -2.72542	SlogP: 0.425	Reactive groups: 0

Topological Properties
Globularity: 0.0692892	Sterimol/B1: 2.44649	Sterimol/B2: 3.69324	Sterimol/B3: 3.91622
Sterimol/B4: 6.30324	Sterimol/L: 16.5018

Surface and Volume Properties
Accessible surface: 540.174	Positive charged surface: 426.365	Negative charged surface: 113.809	Volume: 298.375
Hydrophobic surface: 483.279	Hydrophilic surface: 56.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02640165
PUBCHEM-ZINC00212421