MMsINC Database Search


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MMsINC code: MMs00821780

Type: Tautomer
Formula: C₁₆H₃₂N₂+2

SMILES:

[NH2+](CCC=1CCCCC=1)C1CC[NH+](CC1)CCC

InChI:

InChI=1/C16H30N2/c1-2-12-18-13-9-16(10-14-18)17-11-8-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0344 kcal/mol

Physical Properties
Molecular Weight: 252.446 g/mol	logS: -2.2553	SlogP: 0.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0505986	Sterimol/B1: 2.64789	Sterimol/B2: 3.56842	Sterimol/B3: 3.81414
Sterimol/B4: 5.71304	Sterimol/L: 18.3004

Surface and Volume Properties
Accessible surface: 566.2	Positive charged surface: 486.647	Negative charged surface: 79.5532	Volume: 299.375
Hydrophobic surface: 483.036	Hydrophilic surface: 83.164

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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Parent related molecule:

MMs00821779
CHEMBRIDGE-ZINC04989508