MMsINC Database Search


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MMsINC code: MMs03023352

Type: Neutral
Formula: C₂₁H₃₆N₂+2

SMILES:

[N+]1(CC[N+](CC1)(C(Cc1ccccc1)C)C)(C)C1CCCCC1

InChI:

InChI=1/C21H36N2/c1-19(18-20-10-6-4-7-11-20)22(2)14-16-23(3,17-15-22)21-12-8-5-9-13-21/h4,6-7,10-11,19,21H,5,8-9,12-18H2,1-3H3/q+2/t19-,22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.718 kcal/mol

Physical Properties
Molecular Weight: 316.533 g/mol	logS: -2.90212	SlogP: 3.85707	Reactive groups: 0

Topological Properties
Globularity: 0.14231	Sterimol/B1: 2.31317	Sterimol/B2: 4.43468	Sterimol/B3: 5.09738
Sterimol/B4: 6.78598	Sterimol/L: 14.3195

Surface and Volume Properties
Accessible surface: 561.746	Positive charged surface: 433.24	Negative charged surface: 128.506	Volume: 350.5
Hydrophobic surface: 498.205	Hydrophilic surface: 63.541

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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Ions/Tautomers related molecules: no related molecules available.