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ASINEX-ZINC05045395

MMsINC code: MMs00440290

Type: Ionized
Formula: C₂₃H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C23H25N3O5/c1-30-18-6-2-4-16(14-18)21(27)19-20(17-5-3-7-24-15-17)26(23(29)22(19)28)9-8-25-10-12-31-13-11-25/h2-7,14-15,20,28H,8-13H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.34 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -2.81982	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.0895512	Sterimol/B1: 3.61664	Sterimol/B2: 3.85803	Sterimol/B3: 4.7506
Sterimol/B4: 7.71695	Sterimol/L: 18.1419

Surface and Volume Properties
Accessible surface: 677.15	Positive charged surface: 506.688	Negative charged surface: 170.461	Volume: 403.625
Hydrophobic surface: 514.275	Hydrophilic surface: 162.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs00440286
ASINEX-ZINC05045395