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IBS-ZINC04137398

MMsINC code: MMs01881512

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1ncccc1

InChI:

InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,19-20H,9-14H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.585 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -2.89547	SlogP: 1.4694	Reactive groups: 0

Topological Properties
Globularity: 0.106767	Sterimol/B1: 4.2932	Sterimol/B2: 4.40124	Sterimol/B3: 5.10867
Sterimol/B4: 6.64026	Sterimol/L: 19.1059

Surface and Volume Properties
Accessible surface: 661.185	Positive charged surface: 477.527	Negative charged surface: 183.657	Volume: 395.5
Hydrophobic surface: 530.452	Hydrophilic surface: 130.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01881513 IBS-ZINC04137398	MMs01881518 IBS-ZINC04137398	MMs01881519 IBS-ZINC04137398
MMs01881516 IBS-ZINC04137398	MMs01881514 IBS-ZINC04137398	MMs01881517 IBS-ZINC04137398
MMs01881515 IBS-ZINC04137398