MMsINC Database Search


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MMsINC code: MMs02294202

Type: Tautomer
Formula: C₁₈H₂₆N₂+2

SMILES:

[NH+](Cc1ccccc1)(CC[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C18H24N2/c1-19(15-17-9-5-3-6-10-17)13-14-20(2)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6632 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -2.87334	SlogP: 0.949	Reactive groups: 0

Topological Properties
Globularity: 0.0436866	Sterimol/B1: 2.32004	Sterimol/B2: 2.39057	Sterimol/B3: 4.14563
Sterimol/B4: 6.26718	Sterimol/L: 18.3176

Surface and Volume Properties
Accessible surface: 576.214	Positive charged surface: 417.29	Negative charged surface: 158.924	Volume: 315
Hydrophobic surface: 514.656	Hydrophilic surface: 61.558

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

search links for this molecule:

Parent related molecule:

MMs02294201
NCID-ZINC01655622