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MMsINC code: MMs03696944

Type: Ionized
Formula: C₂₂H₃₂N₂O₂+2

SMILES:

O(C(=O)C(C[NH2+]Cc1ccccc1)c1ccccc1)CC[NH+](CC)CC

InChI:

InChI=1/C22H30N2O2/c1-3-24(4-2)15-16-26-22(25)21(20-13-9-6-10-14-20)18-23-17-19-11-7-5-8-12-19/h5-14,21,23H,3-4,15-18H2,1-2H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1287 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -3.74101	SlogP: 1.2681	Reactive groups: 0

Topological Properties
Globularity: 0.073365	Sterimol/B1: 2.72853	Sterimol/B2: 4.35736	Sterimol/B3: 4.56345
Sterimol/B4: 6.14227	Sterimol/L: 18.0817

Surface and Volume Properties
Accessible surface: 657.087	Positive charged surface: 472.77	Negative charged surface: 184.318	Volume: 390.25
Hydrophobic surface: 556.822	Hydrophilic surface: 100.265

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:

MMs03696943
PUBCHEM-ZINC06382266