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MMsINC code: MMs03543892

Type: Ionized
Formula: C₂₀H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C/c1ccccc1)CC1CCCCC1

InChI:

InChI=1/C20H30N2/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20/h1,3-4,7-9,12,20H,2,5-6,10-11,13-18H2/p+2/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9369 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.93447	SlogP: 1.0635	Reactive groups: 0

Topological Properties
Globularity: 0.115033	Sterimol/B1: 2.46217	Sterimol/B2: 4.00305	Sterimol/B3: 4.33602
Sterimol/B4: 7.68009	Sterimol/L: 15.3504

Surface and Volume Properties
Accessible surface: 583.853	Positive charged surface: 475.886	Negative charged surface: 107.966	Volume: 344.625
Hydrophobic surface: 539.927	Hydrophilic surface: 43.926

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

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Parent related molecule:

MMs03543891
PUBCHEM-ZINC06103507