MMsINC Database Search


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MMsINC code: MMs02842526

Type: Ionized
Formula: C₂₀H₃₀N₂+2

SMILES:

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

InChI:

InChI=1/C20H28N2/c1-3-21(4-2)15-16-22(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.786 kcal/mol

Physical Properties
Molecular Weight: 298.474 g/mol	logS: -3.52776	SlogP: 1.7292	Reactive groups: 0

Topological Properties
Globularity: 0.11859	Sterimol/B1: 2.27227	Sterimol/B2: 2.51321	Sterimol/B3: 5.18527
Sterimol/B4: 9.2817	Sterimol/L: 15.057

Surface and Volume Properties
Accessible surface: 595.847	Positive charged surface: 405.665	Negative charged surface: 190.182	Volume: 349.25
Hydrophobic surface: 526.705	Hydrophilic surface: 69.142

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:

MMs02842525
PUBCHEM-ZINC02000194