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MMsINC code: MMs00794892

Type: Ionized
Formula: C₂₄H₃₄N₂O₂+2

SMILES:

O(CCC[NH+]1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C24H32N2O2/c1-3-8-21-11-12-23(24(19-21)27-2)28-18-7-13-25-14-16-26(17-15-25)20-22-9-5-4-6-10-22/h3-6,9-12,19H,1,7-8,13-18,20H2,2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.251 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -4.82276	SlogP: 1.44257	Reactive groups: 0

Topological Properties
Globularity: 0.036265	Sterimol/B1: 2.22496	Sterimol/B2: 2.83028	Sterimol/B3: 5.25462
Sterimol/B4: 7.96037	Sterimol/L: 22.6814

Surface and Volume Properties
Accessible surface: 760.622	Positive charged surface: 583.611	Negative charged surface: 177.01	Volume: 419.375
Hydrophobic surface: 662.268	Hydrophilic surface: 98.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00794891
CHEMBRIDGE-ZINC04832151