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PUBCHEM-ZINC05015105

MMsINC code: MMs03189725

Type: Ionized
Formula: C₂₄H₂₉N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

InChI=1/C24H28N2O4/c1-17-24(18(2)27)22-14-21(30-16-20(28)15-25-10-12-29-13-11-25)8-9-23(22)26(17)19-6-4-3-5-7-19/h3-9,14,20,28H,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.19 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -4.03113	SlogP: 1.79632	Reactive groups: 0

Topological Properties
Globularity: 0.0244951	Sterimol/B1: 2.81649	Sterimol/B2: 3.99242	Sterimol/B3: 5.15042
Sterimol/B4: 7.50871	Sterimol/L: 20.0613

Surface and Volume Properties
Accessible surface: 714.21	Positive charged surface: 487.91	Negative charged surface: 220.771	Volume: 410.375
Hydrophobic surface: 606.892	Hydrophilic surface: 107.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs03189724
PUBCHEM-ZINC05015105