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ASINEX-ZINC04908044

MMsINC code: MMs00402388

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O=C(NC1CC2[NH+](C(C1)CCC2)CC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H27N3O2/c27-22(24-18-10-5-2-6-11-18)16-26-20-12-7-13-21(26)15-19(14-20)25-23(28)17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16H2,(H,24,27)(H,25,28)/p+1/t19-,20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4873 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.70747	SlogP: 2.0235	Reactive groups: 0

Topological Properties
Globularity: 0.0790272	Sterimol/B1: 2.66891	Sterimol/B2: 3.86831	Sterimol/B3: 3.93872
Sterimol/B4: 9.50626	Sterimol/L: 19.1597

Surface and Volume Properties
Accessible surface: 675.977	Positive charged surface: 433.318	Negative charged surface: 242.66	Volume: 384.625
Hydrophobic surface: 596.077	Hydrophilic surface: 79.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00402387
ASINEX-ZINC04908044