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ASINEX-ZINC04892231

MMsINC code: MMs00396267

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccccc1

InChI:

InChI=1/C23H27N3O3/c1-18-7-9-20(10-8-18)22(27)25-21(17-19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-29-16-14-26/h2-10,17H,11-16H2,1H3,(H,24,28)(H,25,27)/p+1/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.68175	SlogP: 0.79722	Reactive groups: 0

Topological Properties
Globularity: 0.0693314	Sterimol/B1: 2.95793	Sterimol/B2: 3.72132	Sterimol/B3: 3.81727
Sterimol/B4: 9.07836	Sterimol/L: 17.7847

Surface and Volume Properties
Accessible surface: 697.187	Positive charged surface: 505.235	Negative charged surface: 191.952	Volume: 397.25
Hydrophobic surface: 628.199	Hydrophilic surface: 68.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00396266
ASINEX-ZINC04892231