MMsINC Database Search


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MMsINC code: MMs03028412

Type: Ionized
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(Cc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C20H26N2/c1-18(16-19-8-4-2-5-9-19)22-14-12-21(13-15-22)17-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.642 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.41086	SlogP: 0.86757	Reactive groups: 0

Topological Properties
Globularity: 0.0674416	Sterimol/B1: 2.4878	Sterimol/B2: 3.16875	Sterimol/B3: 4.39428
Sterimol/B4: 6.68181	Sterimol/L: 17.4738

Surface and Volume Properties
Accessible surface: 589.052	Positive charged surface: 412.552	Negative charged surface: 176.5	Volume: 335.25
Hydrophobic surface: 538.496	Hydrophilic surface: 50.556

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:

MMs03028411
PUBCHEM-ZINC03632961