MMsINC Database Search


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MMsINC code: MMs00709549

Type: Tautomer
Formula: C₁₈H₃₆N₃+3

SMILES:

[NH+](Cc1ccccc1C)(CCC[NH+](C)C)CCC[NH+](C)C

InChI:

InChI=1/C18H33N3/c1-17-10-6-7-11-18(17)16-21(14-8-12-19(2)3)15-9-13-20(4)5/h6-7,10-11H,8-9,12-16H2,1-5H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2003 kcal/mol

Physical Properties
Molecular Weight: 294.507 g/mol	logS: -1.8564	SlogP: -1.28448	Reactive groups: 0

Topological Properties
Globularity: 0.120666	Sterimol/B1: 2.40282	Sterimol/B2: 3.14108	Sterimol/B3: 5.58573
Sterimol/B4: 7.42073	Sterimol/L: 16.8492

Surface and Volume Properties
Accessible surface: 622.586	Positive charged surface: 548.61	Negative charged surface: 73.9763	Volume: 354.125
Hydrophobic surface: 498.908	Hydrophilic surface: 123.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00709548
CHEMBRIDGE-ZINC02464076