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ASINEX-ZINC04535276

MMsINC code: MMs00349082

Type: Ionized
Formula: C₂₃H₂₁N₂O₅-

SMILES:

O=C1c2c(ccc(N3CCN(CC3)C(=O)CCCC(=O)[O-])c2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H22N2O5/c26-20(6-3-7-21(27)28)25-12-10-24(11-13-25)15-8-9-18-19(14-15)23(30)17-5-2-1-4-16(17)22(18)29/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8254 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.43 g/mol	logS: -4.24973	SlogP: 1.0308	Reactive groups: 0

Topological Properties
Globularity: 0.0216899	Sterimol/B1: 3.54139	Sterimol/B2: 3.61329	Sterimol/B3: 3.66448
Sterimol/B4: 5.91579	Sterimol/L: 21.9753

Surface and Volume Properties
Accessible surface: 662.615	Positive charged surface: 401.361	Negative charged surface: 261.254	Volume: 375
Hydrophobic surface: 448.468	Hydrophilic surface: 214.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00349081
ASINEX-ZINC04535276