MMsINC Database Search


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MMsINC code: MMs00771531

Type: Neutral
Formula: C₂₁H₃₆N₂+2

SMILES:

[NH+](Cc1ccccc1)(CC)C1CC[NH+](CC1)C1CC(CCC1)C

InChI:

InChI=1/C21H34N2/c1-3-22(17-19-9-5-4-6-10-19)20-12-14-23(15-13-20)21-11-7-8-18(2)16-21/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3/p+2/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8145 kcal/mol

Physical Properties
Molecular Weight: 316.533 g/mol	logS: -3.97139	SlogP: 1.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0826238	Sterimol/B1: 2.21366	Sterimol/B2: 3.31805	Sterimol/B3: 4.47275
Sterimol/B4: 7.66022	Sterimol/L: 18.1467

Surface and Volume Properties
Accessible surface: 618.623	Positive charged surface: 474.183	Negative charged surface: 144.439	Volume: 367.625
Hydrophobic surface: 553.679	Hydrophilic surface: 64.944

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

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

MMs00771532
CHEMBRIDGE-ZINC04553808