MMsINC Database Search


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MMsINC code: MMs02857156

Type: Ionized
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+](CCCC1([NH+](Cc2c1cccc2)C)c1ccccc1)(C)C

InChI:

InChI=1/C20H26N2/c1-21(2)15-9-14-20(18-11-5-4-6-12-18)19-13-8-7-10-17(19)16-22(20)3/h4-8,10-13H,9,14-16H2,1-3H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5491 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.39928	SlogP: 1.4611	Reactive groups: 0

Topological Properties
Globularity: 0.269342	Sterimol/B1: 2.39176	Sterimol/B2: 5.50851	Sterimol/B3: 6.40127
Sterimol/B4: 6.89005	Sterimol/L: 12.9713

Surface and Volume Properties
Accessible surface: 575.678	Positive charged surface: 456.389	Negative charged surface: 119.29	Volume: 334.375
Hydrophobic surface: 482.424	Hydrophilic surface: 93.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02857155
PUBCHEM-ZINC02023166