MMsINC Database Search


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MMsINC code: MMs02435898

Type: Neutral
Formula: C₂₁H₃₄N₂+2

SMILES:

[NH+](CCC(C(CC)C)(C[NH3+])c1c2c(ccc1)cccc2)(CC)C

InChI:

InChI=1/C21H32N2/c1-5-17(3)21(16-22,14-15-23(4)6-2)20-13-9-11-18-10-7-8-12-19(18)20/h7-13,17H,5-6,14-16,22H2,1-4H3/p+2/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.899 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -4.98923	SlogP: 2.2903	Reactive groups: 0

Topological Properties
Globularity: 0.370009	Sterimol/B1: 2.4613	Sterimol/B2: 2.83057	Sterimol/B3: 8.37048
Sterimol/B4: 8.65293	Sterimol/L: 14.4662

Surface and Volume Properties
Accessible surface: 592.744	Positive charged surface: 441.548	Negative charged surface: 144.549	Volume: 365.375
Hydrophobic surface: 450.302	Hydrophilic surface: 142.442

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

MMs02435899
NCID-ZINC05064527