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ASINEX-ZINC04968753

MMsINC code: MMs00417836

Type: Ionized
Formula: C₂₃H₃₂N₃O₃+

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3/c1-3-28-20-10-11-22(29-4-2)21(16-20)24-23(27)18-26-14-12-25(13-15-26)17-19-8-6-5-7-9-19/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.37 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -4.03028	SlogP: 2.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0900929	Sterimol/B1: 2.03245	Sterimol/B2: 4.12831	Sterimol/B3: 5.5211
Sterimol/B4: 11.9226	Sterimol/L: 17.7959

Surface and Volume Properties
Accessible surface: 756.506	Positive charged surface: 562.731	Negative charged surface: 193.775	Volume: 413.625
Hydrophobic surface: 648.132	Hydrophilic surface: 108.374

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

MMs00417835
ASINEX-ZINC04968753