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MMsINC code: MMs02827593

Type: Ionized
Formula: C₂₂H₃₂N₂O+2

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CC[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C22H30N2O/c1-19-9-11-21(12-10-19)22(20-7-4-3-5-8-20)25-18-17-24-14-6-13-23(2)15-16-24/h3-5,7-12,22H,6,13-18H2,1-2H3/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.683 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.84051	SlogP: 0.99982	Reactive groups: 0

Topological Properties
Globularity: 0.105849	Sterimol/B1: 1.98554	Sterimol/B2: 3.7424	Sterimol/B3: 4.21956
Sterimol/B4: 10.1679	Sterimol/L: 15.2444

Surface and Volume Properties
Accessible surface: 654.491	Positive charged surface: 499.877	Negative charged surface: 154.614	Volume: 380.875
Hydrophobic surface: 594.465	Hydrophilic surface: 60.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02827592
PUBCHEM-ZINC01854403