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MMsINC code: MMs02314043

Type: Ionized
Formula: C₂₃H₃₂N₂O₄+2

SMILES:

O1CC[NH+](CC1)Cc1cc(OCc2ccccc2)cc(C[NH+]2CCOCC2)c1O

InChI:

InChI=1/C23H30N2O4/c26-23-20(16-24-6-10-27-11-7-24)14-22(29-18-19-4-2-1-3-5-19)15-21(23)17-25-8-12-28-13-9-25/h1-5,14-15,26H,6-13,16-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.58 kcal/mol

Physical Properties
Molecular Weight: 400.519 g/mol	logS: -3.11829	SlogP: 0.6006	Reactive groups: 0

Topological Properties
Globularity: 0.108717	Sterimol/B1: 3.35368	Sterimol/B2: 3.86825	Sterimol/B3: 4.96823
Sterimol/B4: 10.0835	Sterimol/L: 17.1904

Surface and Volume Properties
Accessible surface: 718.211	Positive charged surface: 564.815	Negative charged surface: 153.396	Volume: 409.5
Hydrophobic surface: 617.219	Hydrophilic surface: 100.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02314042
NCID-ZINC01679462