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MMsINC code: MMs00795839

Type: Ionized
Formula: C₂₄H₃₄N₂O₂+2

SMILES:

O(CCCC[NH+]1CC[NH+](CC1)Cc1ccccc1)c1ccccc1C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.918 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -4.01658	SlogP: 1.6883	Reactive groups: 0

Topological Properties
Globularity: 0.0849037	Sterimol/B1: 2.14429	Sterimol/B2: 2.48009	Sterimol/B3: 6.92211
Sterimol/B4: 7.7669	Sterimol/L: 19.792

Surface and Volume Properties
Accessible surface: 743.228	Positive charged surface: 544.568	Negative charged surface: 198.66	Volume: 416.25
Hydrophobic surface: 654.324	Hydrophilic surface: 88.904

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:

MMs00795838
CHEMBRIDGE-ZINC04833740